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Aclatonium Napadisilate |
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ID: B187177 CAS:55077-30-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1cc(c2c(c1)c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-].C[N+](CCOC(=O)C(OC(=O)C)C)(C)C.C[N+](CCOC(=O)C(OC(=O)C)C)(C)C FORMULA: C30H46N2O14S2
MASS: 722.8212
EXACT MASS: 722.2390462
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.7440 0.0000
C 3 1.2872 0.7433 0.0000
C 4 0.7408 1.2868 1.4863 0.0000
C 5 1.2814 1.4845 1.2882 0.7383 0.0000
C 6 1.4804 1.2833 0.7413 1.2827 0.7435 0.0000
C 7 2.2232 1.9621 1.2838 1.9606 1.2864 0.7428
C 8 2.6742 2.5720 1.9649 2.2249 1.4866 1.2887
C 9 2.5661 2.6758 2.2285 1.9585 1.2847 1.4872
C 10 1.9575 2.2247 1.9641 1.2799 0.7402 1.2859
S 11 2.2224 2.6758 2.5728 1.4816 1.2846 1.9644
S 12 1.9657 1.2868 0.7417 2.2280 1.9664 1.2861
O 13 2.2294 1.4854 1.2853 2.6779 2.5735 1.9640
O 14 2.5705 1.9624 1.2832 2.6759 2.2297 1.4862
O 15 2.6774 1.9633 1.4848 2.9711 2.6817 1.9682
O 16 2.9616 3.3987 3.2354 2.2209 1.9612 2.5712
O 17 1.9603 2.5719 2.6798 1.2851 1.4854 2.2289
O 18 2.6735 3.2377 3.2414 1.9639 1.9675 2.6820
C 19 7.9763 7.9527 8.6103 8.6499 9.2546 9.2358
N 20 7.3150 7.3271 8.0017 7.9757 8.5959 8.6076
C 21 6.7015 6.6737 7.3336 7.3804 7.9787 7.9567
C 22 6.0367 6.0517 6.7317 6.7011 7.3174 7.3310
O 23 5.4249 5.3907 6.0540 6.1110 6.7000 6.6736
C 24 4.7546 4.7739 5.4617 5.4243 6.0349 6.0512
C 25 4.1523 4.1079 4.7763 4.8488 5.4234 5.3906
O 26 3.4736 3.5003 4.1999 4.1518 4.7529 4.7735
C 27 2.8892 2.8255 3.5027 3.6015 4.1509 4.1077
C 28 7.3281 7.4150 8.1162 7.9531 8.6067 8.6822
C 29 8.0321 8.0607 8.7400 8.6832 9.3135 9.3396
O 30 4.7789 4.9117 5.6322 5.3953 6.0545 6.1610
C 31 4.3296 4.1556 4.7601 5.0570 5.5617 5.4285
O 32 3.1342 2.8895 3.4759 3.8732 4.3259 4.1530
C 33 2.1929 2.2353 2.9541 2.8865 3.4695 3.4971
C 34 7.9763 7.9527 8.6103 8.6499 9.2546 9.2358
N 35 7.3150 7.3271 8.0017 7.9757 8.5959 8.6076
C 36 6.7015 6.6737 7.3336 7.3804 7.9787 7.9567
C 37 6.0367 6.0517 6.7317 6.7011 7.3174 7.3310
O 38 5.4249 5.3907 6.0540 6.1110 6.7000 6.6736
C 39 4.7546 4.7739 5.4617 5.4243 6.0349 6.0512
C 40 4.1523 4.1079 4.7763 4.8488 5.4234 5.3906
O 41 3.4736 3.5003 4.1999 4.1518 4.7529 4.7735
C 42 2.8892 2.8255 3.5027 3.6015 4.1509 4.1077
C 43 7.3281 7.4150 8.1162 7.9531 8.6067 8.6822
C 44 8.0321 8.0607 8.7400 8.6832 9.3135 9.3396
O 45 4.7789 4.9117 5.6322 5.3953 6.0545 6.1610
C 46 4.3296 4.1556 4.7601 5.0570 5.5617 5.4285
O 47 3.1342 2.8895 3.4759 3.8732 4.3259 4.1530
C 48 2.1929 2.2353 2.9541 2.8865 3.4695 3.4971
C 7 C 8 C 9 C 10 S 11 S 12
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C 7 0.0000
C 8 0.7444 0.0000
C 9 1.2895 0.7467 0.0000
C 10 1.4853 1.2882 0.7414 0.0000
S 11 2.2270 1.9646 1.2815 0.7417 0.0000
S 12 1.4840 2.2285 2.6794 2.5720 3.2368 0.0000
O 13 2.2269 2.9713 3.4047 3.2359 3.8581 0.7428
O 14 1.2880 1.9680 2.5775 2.6787 3.4038 0.7392
O 15 1.9699 2.6845 3.2448 3.2405 3.9326 0.7431
O 16 2.6771 2.2285 1.4818 1.2853 0.7392 3.8573
O 17 2.6787 2.5750 1.9628 1.2868 0.7449 3.4047
O 18 2.9758 2.6843 1.9672 1.4905 0.7488 3.9339
C 19 9.8919 10.5243 10.5372 9.9231 10.0240 8.6871
N 20 9.2783 9.8943 9.8803 9.2526 9.3314 8.1181
C 21 8.6145 9.2452 9.2606 8.6512 8.7668 7.4233
C 22 8.0057 8.6170 8.6017 7.9769 8.0681 6.8693
O 23 7.3337 7.9621 7.9807 7.3777 7.5130 6.1620
C 24 6.7313 7.3361 7.3189 6.6981 6.8065 5.6300
C 25 6.0540 6.6789 6.7020 6.1084 6.2711 4.9119
O 26 5.4612 6.0563 6.0366 5.4215 5.5549 4.4160
C 27 4.7761 5.3958 5.4255 4.8464 5.0500 3.6848
C 28 9.3768 9.9589 9.8892 9.2328 9.2524 8.2976
C 29 10.0148 10.6250 10.5982 9.9620 10.0210 8.8628
O 30 6.8705 7.4272 7.3351 6.6749 6.7020 5.8897
C 31 6.0428 6.7108 6.8160 6.2764 6.5203 4.7819
O 32 4.7577 5.4312 5.5617 5.0525 5.3525 3.5049
C 33 4.1966 4.7759 4.7523 4.1468 4.3200 3.2530
C 34 9.8919 10.5243 10.5372 9.9231 10.0240 8.6871
N 35 9.2783 9.8943 9.8803 9.2526 9.3314 8.1181
C 36 8.6145 9.2452 9.2606 8.6512 8.7668 7.4233
C 37 8.0057 8.6170 8.6017 7.9769 8.0681 6.8693
O 38 7.3337 7.9621 7.9807 7.3777 7.5130 6.1620
C 39 6.7313 7.3361 7.3189 6.6981 6.8065 5.6300
C 40 6.0540 6.6789 6.7020 6.1084 6.2711 4.9119
O 41 5.4612 6.0563 6.0366 5.4215 5.5549 4.4160
C 42 4.7761 5.3958 5.4255 4.8464 5.0500 3.6848
C 43 9.3768 9.9589 9.8892 9.2328 9.2524 8.2976
C 44 10.0148 10.6250 10.5982 9.9620 10.0210 8.8628
O 45 6.8705 7.4272 7.3351 6.6749 6.7020 5.8897
C 46 6.0428 6.7108 6.8160 6.2764 6.5203 4.7819
O 47 4.7577 5.4312 5.5617 5.0525 5.3525 3.5049
C 48 4.1966 4.7759 4.7523 4.1468 4.3200 3.2530
O 13 O 14 O 15 O 16 O 17 O 18
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O 13 0.0000
O 14 1.2831 0.0000
O 15 0.7369 0.7466 0.0000
O 16 4.5150 3.9303 4.5200 0.0000
O 17 3.9302 3.7151 4.1382 1.2831 0.0000
O 18 4.5202 4.1407 4.6450 0.7449 0.7422 0.0000
C 19 8.1175 9.3778 8.8186 10.7195 9.4640 10.1734
N 20 7.5784 8.8223 8.2924 10.0203 8.7587 9.4629
C 21 6.8686 8.1206 7.5778 9.4685 8.2216 8.9382
C 22 6.3530 7.5814 7.0755 8.7633 7.5091 8.2208
O 23 5.6295 6.8677 6.3483 8.2223 6.9886 7.7134
C 24 5.1497 6.3516 5.8810 7.5096 6.2672 6.9881
C 25 4.4157 5.6284 5.1453 6.9895 5.7776 6.5113
O 26 3.9966 5.1482 4.7335 6.2680 5.0463 5.7776
C 27 3.2555 4.4142 3.9924 5.7786 4.6059 5.3469
C 28 7.8058 9.0181 8.5330 9.9189 8.6428 9.3257
C 29 8.3244 9.5679 9.0381 10.7017 9.4333 10.1289
O 30 5.4825 6.6248 6.2194 7.3778 6.1083 6.8053
C 31 4.2043 5.4655 4.9096 7.2529 6.0923 6.8338
O 32 2.9578 4.2003 3.6793 6.0909 4.9914 5.7318
C 33 2.9506 3.9922 3.6743 5.0452 3.8641 4.6049
C 34 8.1175 9.3778 8.8186 10.7195 9.4640 10.1734
N 35 7.5784 8.8223 8.2924 10.0203 8.7587 9.4629
C 36 6.8686 8.1206 7.5778 9.4685 8.2216 8.9382
C 37 6.3530 7.5814 7.0755 8.7633 7.5091 8.2208
O 38 5.6295 6.8677 6.3483 8.2223 6.9886 7.7134
C 39 5.1497 6.3516 5.8810 7.5096 6.2672 6.9881
C 40 4.4157 5.6284 5.1453 6.9895 5.7776 6.5113
O 41 3.9966 5.1482 4.7335 6.2680 5.0463 5.7776
C 42 3.2555 4.4142 3.9924 5.7786 4.6059 5.3469
C 43 7.8058 9.0181 8.5330 9.9189 8.6428 9.3257
C 44 8.3244 9.5679 9.0381 10.7017 9.4333 10.1289
O 45 5.4825 6.6248 6.2194 7.3778 6.1083 6.8053
C 46 4.2043 5.4655 4.9096 7.2529 6.0923 6.8338
O 47 2.9578 4.2003 3.6793 6.0909 4.9914 5.7318
C 48 2.9506 3.9922 3.6743 5.0452 3.8641 4.6049
C 19 N 20 C 21 C 22 O 23 C 24
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C 19 0.0000
N 20 0.7411 0.0000
C 21 1.2792 0.7375 0.0000
C 22 1.9563 1.2791 0.7410 0.0000
O 23 2.5625 1.9563 1.2833 0.7411 0.0000
C 24 3.2256 2.5625 1.9604 1.2834 0.7411 0.0000
C 25 3.8458 3.2255 2.5666 1.9604 1.2833 0.7410
O 26 4.5028 3.8458 3.2297 2.5667 1.9604 1.2833
C 27 5.1292 4.5028 3.8500 3.2298 2.5667 1.9604
C 28 1.2843 0.7417 1.2822 1.4786 2.2197 2.6677
C 29 0.5680 0.7460 1.4703 2.0092 2.7009 3.2890
O 30 3.3879 2.6636 2.2197 1.4787 1.2822 0.7417
C 31 3.9134 3.3893 2.6689 2.2219 1.4808 1.2859
O 32 5.1822 4.6234 3.9206 3.3962 2.6719 2.2246
C 33 5.7851 5.1316 4.5093 3.8525 3.2320 2.5691
C 34 0.0000 0.7411 1.2792 1.9563 2.5625 3.2256
N 35 0.7411 0.0000 0.7375 1.2791 1.9563 2.5625
C 36 1.2792 0.7375 0.0000 0.7410 1.2833 1.9604
C 37 1.9563 1.2791 0.7410 0.0000 0.7411 1.2834
O 38 2.5625 1.9563 1.2833 0.7411 0.0000 0.7411
C 39 3.2256 2.5625 1.9604 1.2834 0.7411 0.0000
C 40 3.8458 3.2255 2.5666 1.9604 1.2833 0.7410
O 41 4.5028 3.8458 3.2297 2.5667 1.9604 1.2833
C 42 5.1292 4.5028 3.8500 3.2298 2.5667 1.9604
C 43 1.2843 0.7417 1.2822 1.4786 2.2197 2.6677
C 44 0.5680 0.7460 1.4703 2.0092 2.7009 3.2890
O 45 3.3879 2.6636 2.2197 1.4787 1.2822 0.7417
C 46 3.9134 3.3893 2.6689 2.2219 1.4808 1.2859
O 47 5.1822 4.6234 3.9206 3.3962 2.6719 2.2246
C 48 5.7851 5.1316 4.5093 3.8525 3.2320 2.5691
C 25 O 26 C 27 C 28 C 29 O 30
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C 25 0.0000
O 26 0.7411 0.0000
C 27 1.2834 0.7411 0.0000
C 28 3.3917 3.9167 4.6233 0.0000
C 29 3.9651 4.5707 5.2387 0.9068 0.0000
O 30 1.2864 1.4859 2.2270 2.5583 3.3250 0.0000
C 31 0.7459 1.2900 1.4880 3.7005 4.1334 1.9661
O 32 1.4835 1.2874 0.7459 4.8562 5.3693 2.6780
C 33 1.9627 1.2858 0.7428 5.1851 5.8557 2.6783
C 34 3.8458 4.5028 5.1292 1.2843 0.5680 3.3879
N 35 3.2255 3.8458 4.5028 0.7417 0.7460 2.6636
C 36 2.5666 3.2297 3.8500 1.2822 1.4703 2.2197
C 37 1.9604 2.5667 3.2298 1.4786 2.0092 1.4787
O 38 1.2833 1.9604 2.5667 2.2197 2.7009 1.2822
C 39 0.7410 1.2833 1.9604 2.6677 3.2890 0.7417
C 40 0.0000 0.7411 1.2834 3.3917 3.9651 1.2864
O 41 0.7411 0.0000 0.7411 3.9167 4.5707 1.4859
C 42 1.2834 0.7411 0.0000 4.6233 5.2387 2.2270
C 43 3.3917 3.9167 4.6233 0.0000 0.9068 2.5583
C 44 3.9651 4.5707 5.2387 0.9068 0.0000 3.3250
O 45 1.2864 1.4859 2.2270 2.5583 3.3250 0.0000
C 46 0.7459 1.2900 1.4880 3.7005 4.1334 1.9661
O 47 1.4835 1.2874 0.7459 4.8562 5.3693 2.6780
C 48 1.9627 1.2858 0.7428 5.1851 5.8557 2.6783
C 31 O 32 C 33 C 34 N 35 C 36
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C 31 0.0000
O 32 1.2865 0.0000
C 33 2.2307 1.2889 0.0000
C 34 3.9134 5.1822 5.7851 0.0000
N 35 3.3893 4.6234 5.1316 0.7411 0.0000
C 36 2.6689 3.9206 4.5093 1.2792 0.7375 0.0000
C 37 2.2219 3.3962 3.8525 1.9563 1.2791 0.7410
O 38 1.4808 2.6719 3.2320 2.5625 1.9563 1.2833
C 39 1.2859 2.2246 2.5691 3.2256 2.5625 1.9604
C 40 0.7459 1.4835 1.9627 3.8458 3.2255 2.5666
O 41 1.2900 1.2874 1.2858 4.5028 3.8458 3.2297
C 42 1.4880 0.7459 0.7428 5.1292 4.5028 3.8500
C 43 3.7005 4.8562 5.1851 1.2843 0.7417 1.2822
C 44 4.1334 5.3693 5.8557 0.5680 0.7460 1.4703
O 45 1.9661 2.6780 2.6783 3.3879 2.6636 2.2197
C 46 0.0000 1.2865 2.2307 3.9134 3.3893 2.6689
O 47 1.2865 0.0000 1.2889 5.1822 4.6234 3.9206
C 48 2.2307 1.2889 0.0000 5.7851 5.1316 4.5093
C 37 O 38 C 39 C 40 O 41 C 42
------------------------------------------------------------------
C 37 0.0000
O 38 0.7411 0.0000
C 39 1.2834 0.7411 0.0000
C 40 1.9604 1.2833 0.7410 0.0000
O 41 2.5667 1.9604 1.2833 0.7411 0.0000
C 42 3.2298 2.5667 1.9604 1.2834 0.7411 0.0000
C 43 1.4786 2.2197 2.6677 3.3917 3.9167 4.6233
C 44 2.0092 2.7009 3.2890 3.9651 4.5707 5.2387
O 45 1.4787 1.2822 0.7417 1.2864 1.4859 2.2270
C 46 2.2219 1.4808 1.2859 0.7459 1.2900 1.4880
O 47 3.3962 2.6719 2.2246 1.4835 1.2874 0.7459
C 48 3.8525 3.2320 2.5691 1.9627 1.2858 0.7428
C 43 C 44 O 45 C 46 O 47 C 48
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C 43 0.0000
C 44 0.9068 0.0000
O 45 2.5583 3.3250 0.0000
C 46 3.7005 4.1334 1.9661 0.0000
O 47 4.8562 5.3693 2.6780 1.2865 0.0000
C 48 5.1851 5.8557 2.6783 2.2307 1.2889 0.0000
ATOMIC CHARGES
C 1 0.0013236118
C 2 0.0173230439
C 3 0.0933144931
C 4 0.0013236118
C 5 0.0173230439
C 6 0.0173230439
C 7 0.0013236118
C 8 0.0013236118
C 9 0.0173230439
C 10 0.0933144931
S 11 -0.0499992000
S 12 -0.0499992000
O 13 -0.1802377515
O 14 -0.1802377515
O 15 -0.7201331016
O 16 -0.1802377515
O 17 -0.1802377515
O 18 -0.7201331016
C 19 0.1711081281
N 20 0.3134651154
C 21 0.1574993580
C 22 0.2689371511
O 23 -0.4395328302
C 24 0.3578667995
C 25 0.2663609513
O 26 -0.4406520893
C 27 0.3179552520
C 28 0.1711081281
C 29 0.1711081281
O 30 -0.2460823618
C 31 0.0597278918
O 32 -0.2500777516
C 33 0.1212081297
C 34 0.1711081281
N 35 0.3134651154
C 36 0.1574993580
C 37 0.2689371511
O 38 -0.4395328302
C 39 0.3578667995
C 40 0.2663609513
O 41 -0.4406520893
C 42 0.3179552520
C 43 0.1711081281
C 44 0.1711081281
O 45 -0.2460823618
C 46 0.0597278918
O 47 -0.2500777516
C 48 0.1212081297
BOND ANGLES
16 11 18 O2 Sac O- 60.074
17 11 18 O2 Sac O- 59.590
12 3 6 Sac Car Car 120.268
3 6 7 Car Car Car 119.772
6 5 4 Car Car Car 119.915
5 4 1 Car Car Car 120.082
4 5 6 Car Car Car 119.915
5 6 7 Car Car Car 119.874
21 20 29 C3 N3+ C3 164.707
28 20 29 C3 N3+ C3 75.109
25 24 30 C3 C2 O2 120.349
26 25 31 O3 C3 C3 120.336
33 27 32 C3 C2 O2 119.945
32 27 33 O2 C2 C3 119.945
30 24 25 O2 C2 C3 120.349
24 25 31 C2 C3 C3 119.710
24 25 26 C2 C3 O3 119.954
29 20 21 C3 N3+ C3 164.707
20 21 22 N3+ C3 C3 119.791
28 20 21 C3 N3+ C3 120.184
20 21 22 N3+ C3 C3 119.791
31 25 26 C3 C3 O3 120.336
25 26 27 C3 O3 C2 119.958
29 20 28 C3 N3+ C3 75.109
21 20 28 C3 N3+ C3 120.184
11 10 5 Sac Car Car 120.201
10 5 4 Car Car Car 119.930
10 5 6 Car Car Car 120.155
5 10 11 Car Car Sac 120.201
10 11 18 Car Sac O- 179.495
10 11 16 Car Sac O2 120.431
10 11 17 Car Sac O2 119.905
6 3 12 Car Car Sac 120.268
3 12 13 Car Sac O2 119.949
3 12 14 Car Sac O2 120.111
3 12 15 Car Sac O- 179.406
14 12 13 O2 Sac O2 119.940
15 12 13 O- Sac O2 59.457
13 12 14 O2 Sac O2 119.940
15 12 14 O- Sac O2 60.483
13 12 15 O2 Sac O- 59.457
14 12 15 O2 Sac O- 60.483
18 11 16 O- Sac O2 60.074
17 11 16 O2 Sac O2 119.663
18 11 17 O- Sac O2 59.590
16 11 17 O2 Sac O2 119.663
36 35 44 C3 N3+ C3 164.707
43 35 44 C3 N3+ C3 75.109
40 39 45 C3 C2 O2 120.349
41 40 46 O3 C3 C3 120.336
48 42 47 C3 C2 O2 119.945
47 42 48 O2 C2 C3 119.945
45 39 40 O2 C2 C3 120.349
39 40 46 C2 C3 C3 119.710
39 40 41 C2 C3 O3 119.954
44 35 36 C3 N3+ C3 164.707
35 36 37 N3+ C3 C3 119.791
43 35 36 C3 N3+ C3 120.184
35 36 37 N3+ C3 C3 119.791
46 40 41 C3 C3 O3 120.336
40 41 42 C3 O3 C2 119.958
44 35 43 C3 N3+ C3 75.109
36 35 43 C3 N3+ C3 120.184
TORSION ANGLES
4 1 2 3 0.026
1 2 3 6 0.026
1 2 3 12 179.974
2 3 6 5 0.026
2 3 6 7 179.974
12 3 6 5 179.974
12 3 6 7 0.026
6 5 4 1 0.026
10 5 4 1 179.974
5 4 1 2 0.026
4 5 6 3 0.026
4 5 6 7 179.974
10 5 6 3 179.974
10 5 6 7 0.026
21 22 23 24 179.974
22 23 24 30 0.026
22 23 24 25 179.974
30 24 25 31 179.974
30 24 25 26 0.026
23 24 25 31 0.026
23 24 25 26 179.974
29 20 21 22 179.974
19 20 21 22 179.974
28 20 21 22 0.026
31 25 26 27 0.026
24 25 26 27 179.974
25 26 27 32 0.026
25 26 27 33 179.974
20 21 22 23 179.974
3 6 7 8 179.974
5 6 7 8 0.026
6 7 8 9 0.026
7 8 9 10 0.026
8 9 10 5 0.026
8 9 10 11 179.974
9 10 5 4 179.974
9 10 5 6 0.026
11 10 5 4 0.026
11 10 5 6 179.974
9 10 11 18 179.974
9 10 11 16 0.026
9 10 11 17 179.974
5 10 11 18 0.026
5 10 11 16 179.974
5 10 11 17 0.026
2 3 12 13 0.026
2 3 12 14 179.974
2 3 12 15 0.026
6 3 12 13 179.974
6 3 12 14 0.026
6 3 12 15 179.974
36 37 38 39 179.974
37 38 39 45 0.026
37 38 39 40 179.974
45 39 40 46 179.974
45 39 40 41 0.026
38 39 40 46 0.026
38 39 40 41 179.974
44 35 36 37 179.974
34 35 36 37 179.974
43 35 36 37 0.026
46 40 41 42 0.026
39 40 41 42 179.974
40 41 42 47 0.026
40 41 42 48 179.974
35 36 37 38 179.974
CHIRAL ATOMS
S 11 is chiral: counterclockwise
S 12 is chiral: counterclockwise
N 20 is chiral: counterclockwise
C 25 is chiral: counterclockwise
N 35 is chiral: counterclockwise
C 40 is chiral: counterclockwise
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