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Teniposide |
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ID: B184438 CAS:29767-20-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@@H]12[C@@H](c3c([C@H]([C@H]1C(=O)OC2)c1cc(c(c(c1)OC)O)OC)cc1c(c3)OCO1)OC1C(C(C2OC(c3sccc3)OCC2O1)O)O FORMULA: C32H32O13S
MASS: 656.6537
EXACT MASS: 656.1563621
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.7510 0.0000
C 3 1.2958 0.7546 0.0000
C 4 1.4972 1.3065 0.7500 0.0000
C 5 0.7500 1.3044 1.4972 1.2958 0.0000
C 6 1.2921 1.5000 1.2900 0.7426 0.7463 0.0000
C 7 3.4081 2.6728 2.5753 3.2482 3.9413 3.8652
C 8 1.9736 1.2843 1.4958 2.2458 2.5887 2.6892
O 9 4.1407 3.3996 3.2402 3.8704 4.6504 4.5247
C 10 2.2347 1.4838 1.2894 1.9764 2.6903 2.5794
C 11 2.9779 2.2270 1.9682 2.5846 3.4168 3.2451
O 12 2.5815 1.9621 2.2375 2.9875 3.2531 3.4142
O 13 1.2935 0.7375 1.2956 1.9805 1.9791 2.2375
C 14 3.2417 2.5665 2.6831 3.4167 3.8709 3.9372
C 15 1.9727 2.2458 1.9713 1.2864 1.2885 0.7458
C 16 4.6445 3.9265 3.8647 4.5316 5.2126 5.1547
C 17 1.2110 1.9239 2.2343 2.0213 0.7485 1.3694
C 18 1.9727 1.2918 0.7411 1.2915 2.2383 1.9673
C 19 2.2363 1.9795 1.2879 0.7391 1.9719 1.2875
C 20 3.4125 3.7333 3.4117 2.6790 2.6800 2.2333
O 21 1.2149 1.9548 2.4792 2.4779 1.2123 1.9491
C 22 5.3628 4.6357 4.5234 5.1598 5.9095 5.8106
C 23 0.7497 1.3666 2.0218 2.2361 1.2143 1.9180
O 24 4.5178 3.8487 3.9305 4.6468 5.1531 5.2018
C 25 3.2450 3.4206 2.9750 2.2250 2.5748 1.9673
C 26 2.9750 3.4183 3.2416 2.5707 2.2250 1.9660
C 27 2.6877 2.2404 1.4859 1.2875 2.5833 1.9693
C 28 2.5833 1.9751 1.2875 1.4900 2.6900 2.2326
C 29 2.5785 2.6921 2.2292 1.4792 1.9665 1.2864
C 30 2.2292 2.6892 2.5743 1.9610 1.4792 1.2843
S 31 5.6867 4.9412 4.7190 5.2897 6.1685 5.9818
C 32 3.8580 3.2252 3.4037 4.1432 4.5238 4.6399
O 33 3.2958 2.6460 2.0053 2.2212 3.4314 2.9629
O 34 3.4290 2.9704 2.2175 2.0044 3.2952 2.6413
C 35 3.7513 3.1773 2.4649 2.4675 3.7529 3.1732
C 36 5.9465 5.2377 5.1845 5.8436 6.5291 6.4744
O 37 1.9341 2.6101 2.8017 2.4237 1.3288 1.6884
C 38 6.4090 5.6657 5.4537 6.0233 6.9002 6.7167
C 39 6.5702 5.8449 5.7248 6.3472 7.1190 7.0092
O 40 2.6843 1.9653 1.4871 1.9777 2.9842 2.6872
O 41 3.4116 2.6797 2.2296 2.6872 3.7268 3.4109
O 42 4.1430 4.4750 4.1424 3.4035 3.4043 2.9750
O 43 3.4020 3.9399 3.8606 3.2334 2.6690 2.5707
O 44 3.8628 3.9426 3.4028 2.6700 3.2359 2.5707
C 45 4.1287 4.6434 4.5141 3.8498 3.3897 3.2302
C 46 3.9401 3.8771 3.2416 2.5707 3.4094 2.6816
C 7 C 8 O 9 C 10 C 11 O 12
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C 7 0.0000
C 8 1.4822 0.0000
O 9 0.7432 2.2255 0.0000
C 10 1.2859 0.7468 1.9651 0.0000
C 11 0.7417 1.2875 1.2859 0.7432 0.0000
O 12 1.2833 0.7417 1.9612 1.2900 1.4859 0.0000
O 13 2.2255 0.7432 2.9687 1.2875 1.9653 1.2879
C 14 0.7447 1.2822 1.2875 1.4875 1.2885 0.7375
C 15 4.5276 3.4183 5.1567 3.2476 3.8709 4.1493
C 16 1.2894 2.6755 0.7458 2.5753 1.9672 2.2239
C 17 4.5964 3.1821 5.3203 3.3779 4.1150 3.7878
C 18 1.9712 1.2993 2.5789 0.7500 1.2931 1.9766
C 19 3.4135 2.6921 3.9411 2.2375 2.6892 3.4166
C 20 5.9084 4.8876 6.4898 4.6513 5.2142 5.6237
O 21 4.5522 3.0786 5.2932 3.4326 4.1740 3.5790
C 22 1.9682 3.4019 1.2894 3.2402 2.5753 2.9671
C 23 3.8467 2.3651 4.5898 2.7907 3.5216 2.8314
O 24 1.4833 2.5644 1.2848 2.6751 2.2250 1.9560
C 25 5.3662 4.4708 5.9071 4.1451 4.6502 5.2125
C 26 5.8083 4.6502 6.4410 4.5256 5.1552 5.3672
C 27 2.9792 2.5856 3.4127 1.9727 2.2375 3.2488
C 28 2.2375 1.9790 2.6872 1.2956 1.4958 2.5856
C 29 4.6451 3.7250 5.2073 3.4101 3.9385 4.4667
C 30 5.1495 3.9385 5.8059 3.8637 4.5237 4.6463
S 31 2.2981 3.7801 1.5551 3.4796 2.7548 3.4591
C 32 1.2848 1.9554 1.4853 2.2250 1.9623 1.2765
O 33 2.1285 2.3651 2.3804 1.6191 1.4497 2.8314
O 34 3.2915 3.1788 3.5883 2.4952 2.5715 3.7842
C 35 2.8519 3.0742 3.0244 2.3351 2.1933 3.5726
C 36 2.6096 3.9730 1.9887 3.8952 3.2652 3.4528
O 37 5.2675 3.8873 5.9790 4.0189 4.7432 4.5154
C 38 3.0084 4.4861 2.2691 4.2103 3.4885 4.1213
C 39 3.1777 4.6050 2.4847 4.4456 3.7662 4.1355
O 40 1.4792 1.4838 1.9607 0.7370 0.7375 1.9610
O 41 1.2885 1.9685 1.4875 1.2875 0.7447 2.2305
O 42 6.6142 5.6237 7.1772 5.3681 5.9098 6.3612
O 43 6.4359 5.2064 7.0905 5.1500 5.8070 5.9020
O 44 5.6150 4.8810 6.0892 4.4625 4.8793 5.6169
C 45 7.0848 5.8980 7.7202 5.8008 6.4343 6.6035
C 46 5.2125 4.6548 5.6228 4.1471 4.4708 5.3712
O 13 C 14 C 15 C 16 C 17 C 18
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O 13 0.0000
C 14 1.9619 0.0000
C 15 2.9833 4.6491 0.0000
C 16 3.4019 1.4864 5.8139 0.0000
C 17 2.5010 4.4527 1.6238 5.8469 0.0000
C 18 1.4936 2.2375 2.5778 3.2466 2.9741 0.0000
C 19 2.5836 3.7250 1.4879 4.6519 2.6536 1.4875
C 20 4.4708 6.0932 1.4875 7.1796 2.7344 3.9373
O 21 2.3431 4.2903 2.3357 5.7446 0.7450 3.1814
C 22 4.1343 2.2296 6.4462 0.7432 6.5593 3.8683
C 23 1.6225 3.5492 2.4998 5.0138 1.2125 2.6536
O 24 3.2301 1.2822 5.9018 0.7406 5.7285 3.4078
C 25 4.1471 5.6186 1.2864 6.6158 2.8313 3.4068
C 26 4.1451 5.9031 1.2843 7.0958 2.1220 3.8621
C 27 2.6875 3.4141 2.2347 4.1474 3.3043 1.2864
C 28 2.2383 2.6901 2.6845 3.4160 3.4382 0.7447
C 29 3.4125 4.8782 0.7426 5.9057 2.3655 2.6780
C 30 3.4101 5.2034 0.7391 6.4390 1.4429 3.2376
S 31 4.5233 2.7357 6.5670 1.3271 6.8548 4.0146
C 32 2.5644 0.7375 5.3611 1.2876 5.0636 2.9750
O 33 2.7868 2.7381 3.3688 3.1260 4.1797 1.3570
O 34 3.3721 3.8336 2.7828 4.3340 4.0000 1.9062
C 35 3.4271 3.4815 3.4270 3.7618 4.4878 1.9413
C 36 4.6849 2.7299 7.1280 1.3211 7.1533 4.5545
O 37 3.2275 5.1656 1.5967 6.5338 0.7472 3.5383
C 38 5.2282 3.3874 7.2991 1.9172 7.5827 4.7494
C 39 5.3327 3.4017 7.6329 1.9308 7.7682 5.0568
O 40 1.9630 1.9609 3.2518 2.6760 3.7184 0.7460
O 41 2.5750 1.9696 3.9413 2.2333 4.4608 1.4885
O 42 5.2125 6.8202 2.2292 7.8770 3.3977 4.6445
O 43 4.6434 6.4783 1.9610 7.7253 2.3637 4.5181
O 44 4.6457 5.9500 1.9610 6.8195 3.5502 3.7125
C 45 5.3560 7.1616 2.5635 8.3730 3.1009 5.1413
C 46 4.5309 5.6220 2.2305 6.3641 3.8530 3.4076
C 19 C 20 O 21 C 22 C 23 O 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.5778 0.0000
O 21 3.1784 3.4757 0.0000
C 22 5.2135 7.7726 6.4772 0.0000
C 23 2.9741 3.8336 0.7552 5.7503 0.0000
O 24 4.8777 7.3249 5.5339 1.2876 4.7842 0.0000
C 25 1.9660 0.7468 3.5694 7.1781 3.7850 6.8146
C 26 2.6786 0.7432 2.8442 7.7305 3.2883 7.1664
C 27 0.7468 3.2467 3.7550 4.6508 3.4370 4.4625
C 28 1.2900 3.8678 3.7567 3.9423 3.3040 3.7209
C 29 1.2843 1.2935 3.0700 6.4866 3.1776 6.0833
C 30 2.2270 1.2915 2.1849 7.0930 2.5658 6.4751
S 31 5.2384 7.8162 6.8471 0.7463 6.1448 1.9917
C 32 4.4625 6.8153 4.8302 1.9677 4.0770 0.7432
O 33 1.9092 4.4493 4.4837 3.5449 4.0000 3.5621
O 34 1.3574 3.5492 4.4815 4.7418 4.1785 4.7514
C 35 1.9461 4.2903 4.8875 4.1017 4.4861 4.2519
C 36 5.9291 8.4772 7.0198 0.7409 6.2788 1.5516
O 37 2.9319 2.2957 1.3303 7.2354 1.9381 6.4456
C 38 5.9596 8.5370 7.5606 1.1972 6.8508 2.4723
C 39 6.3612 8.9331 7.6753 1.2097 6.9430 2.2858
O 40 1.9804 4.5369 3.8988 3.2367 3.3292 2.9625
O 41 2.5830 5.1609 4.6264 2.6831 4.0331 2.6780
O 42 3.2416 0.7417 4.1277 8.4540 4.5345 8.0432
O 43 3.4031 1.2875 3.0072 8.3781 3.5758 7.7536
O 44 2.2250 1.2875 4.2819 7.3289 4.4501 7.0901
C 45 3.9252 1.4797 3.7359 9.0096 4.3132 8.4309
C 46 1.9673 1.9693 4.5505 6.8268 4.5995 6.6958
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.2875 0.0000
C 27 2.5778 3.4086 0.0000
C 28 3.2416 3.9346 0.7417 0.0000
C 29 0.7458 1.4879 1.9673 2.5743 0.0000
C 30 1.4879 0.7458 2.9738 3.4059 1.2875 0.0000
S 31 7.1797 7.8449 4.6079 3.9484 6.5227 7.2484
C 32 6.3516 6.6038 4.1408 3.4108 5.6099 5.8939
O 33 3.7762 4.5876 1.2027 0.7418 3.1671 4.1009
O 34 2.8226 3.8410 0.7418 1.2027 2.3537 3.5109
C 35 3.5700 4.5474 1.2096 1.2070 3.0676 4.1647
C 36 7.8950 8.4112 5.3814 4.6666 7.1959 7.7587
O 37 2.5757 1.5942 3.6467 3.9061 2.2971 1.0879
C 38 7.8926 8.5757 5.3167 4.6699 7.2437 7.9825
C 39 8.3182 8.9168 5.7616 5.0767 7.6420 8.2895
O 40 3.9464 4.5305 1.5000 0.7583 3.2498 3.9387
O 41 4.5294 5.2087 1.9726 1.2931 3.8673 4.6444
O 42 1.2900 1.2879 3.8678 4.5254 1.9713 1.9699
O 43 1.9678 0.7426 4.1393 4.6412 2.2305 1.2864
O 44 0.7391 1.9637 2.6790 3.4035 1.2843 2.2270
C 45 2.2264 1.2792 4.6382 5.1974 2.6758 1.9595
C 46 1.2875 2.5750 2.2333 2.9750 1.4879 2.6808
S 31 C 32 O 33 O 34 C 35 C 36
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S 31 0.0000
C 32 2.6140 0.0000
O 33 3.4340 3.3993 0.0000
O 34 4.5810 4.5318 1.2083 0.0000
C 35 3.8833 4.1313 0.7475 0.7542 0.0000
C 36 1.2048 2.2947 4.2846 5.4825 4.8411 0.0000
O 37 7.4964 5.7919 4.6429 4.2854 4.8551 7.8473
C 38 0.7350 3.1649 4.1312 5.2525 4.5365 1.2032
C 39 1.2065 3.0252 4.6086 5.7734 5.0848 0.7552
O 40 3.3152 2.6689 0.8850 1.8740 1.6147 3.9489
O 41 2.6554 2.5733 0.8942 2.1011 1.5773 3.4182
O 42 8.4679 7.5453 5.0658 4.0829 4.8355 9.1659
O 43 8.5228 7.1601 5.3091 4.5833 5.2872 9.0451
O 44 7.2553 6.6875 3.8214 2.7247 3.4750 8.0603
C 45 9.1200 7.8534 5.8312 5.0042 5.7347 9.6892
C 46 6.6984 6.3554 3.2847 2.1204 2.8506 7.5650
O 37 C 38 C 39 O 40 O 41 O 42
------------------------------------------------------------------
O 37 0.0000
C 38 8.2284 0.0000
C 39 8.4450 0.7442 0.0000
O 40 4.2825 4.0475 4.3995 0.0000
O 41 5.0225 3.3779 3.7914 0.7426 0.0000
O 42 2.8775 9.1820 9.6017 5.2181 5.8158 0.0000
O 43 1.6771 9.2559 9.5732 5.2087 5.9024 1.4900
O 44 3.3148 7.9475 8.4264 4.1493 4.6474 1.4900
C 45 2.4063 9.8499 10.1957 5.8070 6.4784 1.2876
C 46 3.7474 7.3729 7.8862 3.7333 4.1493 2.2326
O 43 O 44 C 45 C 46
--------------------------------------------
O 43 0.0000
O 44 2.5750 0.0000
C 45 0.7375 2.6785 0.0000
C 46 3.2416 0.7426 3.4048 0.0000
ATOMIC CHARGES
C 1 0.0864818698
C 2 0.1439389886
C 3 0.0043268648
C 4 -0.0163694427
C 5 0.1133603687
C 6 0.0553704497
C 7 0.1805533735
C 8 0.2696847755
O 9 -0.3239235389
C 10 0.2404506499
C 11 0.2166725182
O 12 -0.3258470966
O 13 -0.3264173602
C 14 0.1770541402
C 15 -0.0116604931
C 16 0.2662895521
C 17 0.3172921753
C 18 0.0379452819
C 19 0.0360105510
C 20 0.2627185065
O 21 -0.4483729643
C 22 0.0631241876
C 23 0.2116660983
O 24 -0.3240429306
C 25 0.1801577221
C 26 0.1801577221
C 27 0.1761001893
C 28 0.1761643843
C 29 0.0364934573
C 30 0.0364934573
S 31 -0.0858798892
C 32 0.1771865521
O 33 -0.4346402219
O 34 -0.4346411082
C 35 0.4294030464
C 36 0.0075713249
O 37 -0.2500936557
C 38 0.0352780242
C 39 0.0073135071
O 40 -0.2148648858
O 41 -0.2175112378
O 42 -0.2800504403
O 43 -0.4680980772
O 44 -0.4680980772
C 45 0.2526258406
C 46 0.2526258406
BOND ANGLES
13 2 1 O3 C3 C3 120.690
2 1 23 C3 C3 C3 131.179
4 3 2 Car Car C3 120.528
3 2 1 Car C3 C3 118.782
3 2 13 Car C3 O3 120.528
17 5 1 C2 C3 C3 107.832
5 1 23 C3 C3 C3 108.130
15 6 5 Car C3 C3 119.430
6 5 1 C3 C3 C3 119.430
6 5 17 C3 C3 C2 132.738
7 11 10 C3 C3 C3 119.977
11 10 8 C3 C3 C3 119.556
1 2 13 C3 C3 O3 120.690
5 6 15 C3 C3 Car 119.430
9 16 24 O3 C3 O3 119.629
16 24 32 C3 O3 C3 120.392
1 5 17 C3 C3 C2 107.832
5 17 21 C3 C2 O3 108.527
20 25 29 Car Car Car 120.143
25 29 15 Car Car Car 119.589
28 27 19 Car Car Car 120.143
27 19 4 Car Car Car 120.111
34 35 33 O3 C3 O3 107.151
35 33 28 C3 O3 Car 108.282
38 39 36 Car Car Car 106.722
39 36 22 Car Car Car 107.910
2 3 4 C3 Car Car 120.528
3 4 6 Car Car C3 119.589
19 27 28 Car Car Car 120.143
27 28 18 Car Car Car 119.863
29 25 20 Car Car Car 120.143
25 20 26 Car Car Car 119.556
10 11 7 C3 C3 C3 119.977
11 7 14 C3 C3 C3 120.188
33 35 34 O3 C3 O3 107.151
35 34 27 C3 O3 Car 107.906
24 16 9 O3 C3 O3 119.629
16 9 7 C3 O3 C3 119.979
36 39 38 Car Car Car 106.722
39 38 31 Car Car S2 109.299
TORSION ANGLES
3 2 1 5 0.026
3 2 1 23 179.974
13 2 1 5 179.974
13 2 1 23 0.026
18 3 2 1 179.974
18 3 2 13 0.026
4 3 2 1 0.026
4 3 2 13 179.974
19 4 6 5 179.974
19 4 6 15 0.026
3 4 6 5 0.026
3 4 6 15 179.974
6 5 1 2 0.026
6 5 1 23 179.974
17 5 1 2 179.974
17 5 1 23 0.026
4 6 5 1 0.026
4 6 5 17 179.974
15 6 5 1 179.974
15 6 5 17 0.026
9 7 14 12 179.974
9 7 14 32 0.026
11 7 14 12 0.026
11 7 14 32 179.974
10 8 13 2 0.026
12 8 13 2 179.974
16 9 7 14 0.026
16 9 7 11 179.974
11 10 8 13 179.974
11 10 8 12 0.026
40 10 8 13 179.974
40 10 8 12 0.026
41 11 10 8 179.974
41 11 10 40 0.026
7 11 10 8 0.026
7 11 10 40 179.974
14 12 8 13 179.974
14 12 8 10 0.026
1 2 13 8 179.974
3 2 13 8 0.026
7 14 12 8 0.026
32 14 12 8 179.974
4 6 15 29 0.026
4 6 15 30 179.974
5 6 15 29 179.974
5 6 15 30 0.026
22 16 24 32 179.974
9 16 24 32 0.026
1 5 17 37 179.974
1 5 17 21 0.026
6 5 17 37 0.026
6 5 17 21 179.974
28 18 3 2 179.974
28 18 3 4 0.026
27 19 4 6 179.974
27 19 4 3 0.026
42 20 26 30 179.974
42 20 26 43 0.026
25 20 26 30 0.026
25 20 26 43 179.974
17 21 23 1 0.026
31 22 16 24 179.974
31 22 16 9 0.026
36 22 16 24 0.026
36 22 16 9 179.974
2 1 23 21 179.974
5 1 23 21 0.026
16 24 32 14 0.026
44 25 29 15 179.974
20 25 29 15 0.026
20 26 30 15 0.026
43 26 30 15 179.974
34 27 19 4 179.974
28 27 19 4 0.026
33 28 18 3 179.974
27 28 18 3 0.026
25 29 15 6 179.974
25 29 15 30 0.026
26 30 15 6 179.974
26 30 15 29 0.026
38 31 22 16 179.974
38 31 22 36 0.026
24 32 14 7 0.026
24 32 14 12 179.974
35 33 28 18 179.974
35 33 28 27 0.026
35 34 27 19 179.974
35 34 27 28 0.026
34 35 33 28 0.026
39 36 22 16 179.974
39 36 22 31 0.026
39 38 31 22 0.026
38 39 36 22 0.026
45 43 26 20 0.026
45 43 26 30 179.974
46 44 25 29 0.026
46 44 25 20 179.974
5 17 21 23 0.026
37 17 21 23 179.974
2 3 4 6 0.026
2 3 4 19 179.974
18 3 4 6 179.974
18 3 4 19 0.026
19 27 28 18 0.026
19 27 28 33 179.974
34 27 28 18 179.974
34 27 28 33 0.026
29 25 20 26 0.026
29 25 20 42 179.974
44 25 20 26 179.974
44 25 20 42 0.026
10 11 7 14 0.026
10 11 7 9 179.974
41 11 7 14 179.974
41 11 7 9 0.026
33 35 34 27 0.026
24 16 9 7 0.026
22 16 9 7 179.974
36 39 38 31 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 5 is chiral: clockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 14 is chiral: counterclockwise
C 16 is chiral: counterclockwise
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