|
Etoposide Phosphonate, Etopophos |
|
|
|
ID: B184437 CAS:117091-64-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@@H]12[C@@H](c3c([C@H]([C@H]1C(=O)OC2)c1cc(c(c(c1)OC)OP(=O)(O)O)OC)cc1c(c3)OCO1)OC1C(C(C2C(O1)COC(O2)C)O)O FORMULA: C29H33O16P
MASS: 668.5365
EXACT MASS: 668.1506216
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.7504 0.0000
C 3 1.2917 0.7432 0.0000
C 4 1.5008 1.2993 0.7500 0.0000
C 5 0.7500 1.2972 1.4900 1.2958 0.0000
C 6 1.3014 1.5000 1.2931 0.7468 0.7504 0.0000
C 7 1.9732 1.2879 1.4917 2.2417 2.5851 2.6932
C 8 3.4113 2.6785 2.5794 3.2482 3.9413 3.8725
C 9 2.2363 1.4859 1.2900 1.9726 2.6874 2.5830
C 10 3.4133 3.7250 3.4101 2.6790 2.6800 2.2250
C 11 2.9759 2.2255 1.9677 2.5789 3.4109 3.2460
O 12 2.5836 1.9699 2.2375 2.9875 3.2531 3.4224
P 13 4.8815 5.2125 4.8793 4.1382 4.1389 3.7125
O 14 1.2921 0.7417 1.2879 1.9766 1.9753 2.2417
C 15 1.9741 2.2375 1.9686 1.2864 1.2885 0.7375
C 16 3.2409 2.5702 2.6811 3.4127 3.8673 3.9411
C 17 1.2104 1.9180 2.2231 2.0141 0.7432 1.3612
O 18 4.1407 3.4019 3.2426 3.8683 4.6475 4.5292
C 19 2.2383 1.9736 1.2935 0.7375 1.9685 1.2833
C 20 1.9719 1.2875 0.7426 1.2859 2.2326 1.9677
C 21 3.2433 3.4109 2.9750 2.2250 2.5707 1.9568
C 22 2.9750 3.4101 3.2384 2.5707 2.2250 1.9581
O 23 1.2122 1.9532 2.4716 2.4773 1.2111 1.9507
O 24 4.1477 4.4708 4.1451 3.4076 3.4084 2.9708
C 25 0.7472 1.3707 2.0168 2.2362 1.2101 1.9210
C 26 2.5792 1.9653 1.2875 1.4829 2.6820 2.2296
C 27 2.6860 2.2333 1.4900 1.2792 2.5750 1.9612
C 28 2.2333 2.6851 2.5737 1.9641 1.4833 1.2807
C 29 2.5799 2.6861 2.2333 1.4833 1.9641 1.2786
O 30 4.5168 3.8524 3.9293 4.6428 5.1495 5.2057
C 31 4.6414 3.9265 3.8616 4.5241 5.2061 5.1547
O 32 3.4290 2.9629 2.2212 2.0002 3.2910 2.6376
O 33 3.2955 2.6415 2.0089 2.2156 3.4262 2.9611
C 34 3.8565 3.2291 3.4012 4.1392 4.5201 4.6440
O 35 5.3600 5.6128 5.2000 4.4500 4.6348 4.1259
C 36 3.7480 3.1692 2.4662 2.4580 3.7438 3.1651
O 37 1.9357 2.6067 2.7976 2.4253 1.3317 1.6870
O 38 2.6820 1.9612 1.4864 1.9687 2.9764 2.6842
O 39 5.2125 5.6233 5.3662 4.6434 4.4625 4.1369
O 40 5.6142 5.9500 5.6104 4.8669 4.8697 4.4500
O 41 3.4156 2.6820 2.2368 2.6872 3.7268 3.4164
O 42 3.4060 3.9373 3.8621 3.2391 2.6739 2.5691
O 43 3.8699 3.9412 3.4117 2.6770 3.2400 2.5686
C 44 5.3571 4.6328 4.5189 5.1505 5.9005 5.8082
C 45 4.1369 4.6445 4.5199 3.8591 3.3986 3.2319
C 46 3.9374 3.8658 3.2416 2.5665 3.4031 2.6699
C 7 C 8 C 9 C 10 C 11 O 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.4843 0.0000
C 9 0.7468 1.2894 0.0000
C 10 4.8835 5.9084 4.6474 0.0000
C 11 1.2833 0.7458 0.7396 5.2088 0.0000
O 12 0.7458 1.2833 1.2935 5.6237 1.4843 0.0000
P 13 6.3612 7.3311 6.0909 1.4875 6.6142 7.1037
O 14 0.7432 2.2275 1.2875 4.4667 1.9612 1.2915
C 15 3.4142 4.5276 3.2438 1.4875 3.8652 4.1493
C 16 1.2822 0.7426 1.4875 6.0892 1.2864 0.7354
C 17 3.1801 4.5963 3.3740 2.7231 4.1076 3.7904
O 18 2.2239 0.7396 1.9655 6.4882 1.2894 1.9571
C 19 2.6911 3.4183 2.2375 2.5722 2.6892 3.4198
C 20 1.2972 1.9764 0.7500 3.9320 1.2931 1.9791
C 21 4.4667 5.3681 4.1424 0.7396 4.6474 5.2125
C 22 4.6463 5.8083 4.5219 0.7432 5.1495 5.3672
O 23 3.0786 4.5546 3.4326 3.4722 4.1703 3.5820
O 24 5.6237 6.6182 5.3681 0.7458 5.9084 6.3653
C 25 2.3709 3.8546 2.7960 3.8273 3.5231 2.8402
C 26 1.9705 2.2375 1.2879 3.8637 1.4917 2.5815
C 27 2.5851 2.9875 1.9739 3.2351 2.2417 3.2531
C 28 3.9385 5.1531 3.8637 1.2879 4.5213 4.6502
C 29 3.7250 4.6513 3.4117 1.2859 3.9399 4.4708
O 30 2.5644 1.4792 2.6751 7.3209 2.2250 1.9529
C 31 2.6726 1.2822 2.5716 7.1718 1.9646 2.2197
O 32 3.1730 3.2906 2.4895 3.5461 2.5675 3.7820
O 33 2.3616 2.1309 1.6156 4.4435 1.4497 2.8313
C 34 1.9554 1.2813 2.2250 6.8113 1.9609 1.2729
O 35 6.6917 7.5460 6.3488 1.9595 6.8121 7.4375
C 36 3.0702 2.8561 2.3314 4.2786 2.1947 3.5730
O 37 3.8873 5.2706 4.0189 2.2927 4.7401 4.5190
O 38 1.4822 1.4875 0.7354 4.5276 0.7417 1.9646
O 39 6.8244 7.8770 6.6142 1.9686 7.1757 7.5583
O 40 7.0947 8.0432 6.8121 2.2250 7.3209 7.8378
O 41 1.9678 1.2885 1.2875 5.1609 0.7463 2.2305
O 42 5.2080 6.4415 5.1521 1.2917 5.8070 5.9072
O 43 4.8846 5.6237 4.4667 1.2833 4.8835 5.6247
C 44 3.3960 1.9592 3.2343 7.7633 2.5716 2.9593
C 45 5.9033 7.0941 5.8064 1.4874 6.4380 6.6127
C 46 4.6486 5.2125 4.1417 1.9612 4.4667 5.3692
P 13 O 14 C 15 C 16 C 17 O 18
------------------------------------------------------------------
P 13 0.0000
O 14 5.9542 0.0000
C 15 2.9750 2.9792 0.0000
C 16 7.5501 1.9619 4.6451 0.0000
C 17 4.0812 2.5000 1.6123 4.4512 0.0000
O 18 7.8770 2.9671 5.1547 1.2833 5.3167 0.0000
C 19 3.9320 2.5815 1.4822 3.7250 2.6409 3.9450
C 20 5.3601 1.4900 2.5722 2.2375 2.9648 2.5825
C 21 1.9686 4.1417 1.2822 5.6155 2.8137 5.9084
C 22 1.9699 4.1411 1.2843 5.8993 2.1114 6.4390
O 23 4.8057 2.3431 2.3331 4.2903 0.7534 5.2921
O 24 0.7417 5.2125 2.2333 6.8202 3.3905 7.1796
C 25 5.2437 1.6284 2.4951 3.5552 1.2126 4.5941
C 26 5.2064 2.2291 2.6785 2.6841 3.4247 2.6882
C 27 4.5181 2.6845 2.2233 3.4166 3.2878 3.4216
C 28 2.6821 3.4101 0.7411 5.2034 1.4352 5.8070
C 29 2.6811 3.4109 0.7375 4.8793 2.3492 5.2126
O 30 8.7654 3.2301 5.8979 1.2822 5.7272 1.2792
C 31 8.5779 3.3991 5.8065 1.4843 5.8414 0.7375
O 32 4.6747 3.3662 2.7788 3.8283 3.9875 3.5883
O 33 5.7101 2.7828 3.3630 2.7360 4.1690 2.3845
C 34 8.2773 2.5644 5.3571 0.7375 5.0629 1.4797
O 35 0.7406 6.3501 3.3994 7.8295 4.6632 8.0432
C 36 5.4194 3.4215 3.4159 3.4808 4.4713 3.0319
O 37 3.5200 3.2275 1.5962 5.1656 0.7457 5.9791
O 38 5.9084 1.9596 3.2426 1.9634 3.7074 1.9686
O 39 0.7396 6.3608 3.4101 8.0473 4.2854 8.4524
O 40 0.7375 6.6917 3.7125 8.2767 4.7856 8.5754
O 41 6.4931 2.5750 3.9413 1.9665 4.4574 1.4876
O 42 1.9732 4.6445 1.9669 6.4800 2.3591 7.0939
O 43 1.9646 4.6486 1.9646 5.9542 3.5409 6.0973
C 44 9.1394 4.1283 6.4369 2.2239 6.5506 1.2822
C 45 1.4936 5.3611 2.5728 7.1671 3.1006 7.7274
C 46 2.6785 4.5237 2.2233 5.6169 3.8345 5.6233
C 19 C 20 C 21 C 22 O 23 O 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.4875 0.0000
C 21 1.9634 3.4035 0.0000
C 22 2.6728 3.8565 1.2792 0.0000
O 23 3.1744 3.1773 3.5607 2.8405 0.0000
O 24 3.2400 4.6434 1.2894 1.2915 4.1277 0.0000
C 25 2.9722 2.6538 3.7758 3.2811 0.7493 4.5318
C 26 1.2915 0.7391 3.2416 3.9292 3.7488 4.5256
C 27 0.7411 1.2879 2.5707 3.3968 3.7472 3.8601
C 28 2.2233 3.2351 1.4787 0.7417 2.1849 1.9699
C 29 1.2864 2.6790 0.7417 1.4787 3.0634 1.9686
O 30 4.8782 3.4086 6.8121 7.1626 5.5339 8.0432
C 31 4.6491 3.2443 6.6102 7.0884 5.7419 7.8730
O 32 1.3579 1.9033 2.8255 3.8374 4.4768 4.0833
O 33 1.9092 1.3570 3.7749 4.5818 4.4796 5.0636
C 34 4.4625 2.9750 6.3484 6.5999 4.8302 7.5453
O 35 4.1287 5.6031 2.2250 2.5707 5.4040 1.2792
C 36 1.9407 1.9392 3.5639 4.5358 4.8792 4.8270
O 37 2.9278 3.5349 2.5665 1.5909 1.3303 2.8775
O 38 1.9764 0.7439 3.9399 4.5213 3.8936 5.2126
O 39 4.5201 5.9006 2.5753 2.2375 4.9681 1.2859
O 40 4.6331 6.0770 2.6751 2.6800 5.4990 1.4792
O 41 2.5887 1.4942 4.5330 5.2087 4.6277 5.8194
O 42 3.4031 4.5181 1.9645 0.7483 3.0065 1.4936
O 43 2.2292 3.7167 0.7468 1.9612 4.2818 1.4843
C 44 5.2096 3.8647 7.1718 7.7212 6.4713 8.4486
C 45 3.9284 5.1450 2.2270 1.2885 3.7395 1.2917
C 46 1.9621 3.4028 1.2875 2.5667 4.5413 2.2275
C 25 C 26 C 27 C 28 C 29 O 30
------------------------------------------------------------------
C 25 0.0000
C 26 3.2994 0.0000
C 27 3.4331 0.7500 0.0000
C 28 2.5630 3.4023 2.9645 0.0000
C 29 3.1718 2.5778 1.9641 1.2792 0.0000
O 30 4.7901 3.7167 4.4667 6.4751 6.0851 0.0000
C 31 5.0171 3.4093 4.1486 6.4353 5.9045 0.7426
O 32 4.1761 1.2051 0.7432 3.5084 2.3594 4.7467
O 33 4.0000 0.7445 1.2085 4.0975 3.1697 3.5612
C 34 4.0829 3.4051 4.1437 5.8939 5.6109 0.7432
O 35 5.7863 5.3550 4.6302 3.2340 2.9667 9.0062
C 36 4.4820 1.2096 1.2096 4.1554 3.0651 4.2536
O 37 1.9334 3.9004 3.6376 1.0879 2.2890 6.4456
O 38 3.3292 0.7500 1.5000 3.9327 3.2476 2.9667
O 39 5.4862 5.8083 5.1459 2.9792 3.2406 9.2862
O 40 5.9608 5.8953 5.1918 3.4043 3.4004 9.4848
O 41 4.0390 1.2972 1.9831 4.6474 3.8750 2.6740
O 42 3.5716 4.6413 4.1334 1.2885 2.2270 7.7554
O 43 4.4501 3.4109 2.6780 2.2255 1.2900 7.0947
C 44 5.7503 3.9358 4.6519 7.0872 6.4843 1.2833
C 45 4.3132 5.2014 4.6353 1.9648 2.6758 8.4364
C 46 4.5908 2.9750 2.2250 2.6717 1.4859 6.6917
C 31 O 32 O 33 C 34 O 35 C 36
------------------------------------------------------------------
C 31 0.0000
O 32 4.3257 0.0000
O 33 3.1217 1.2042 0.0000
C 34 1.2875 4.5266 3.3977 0.0000
O 35 8.7613 4.6691 5.7816 8.5645 0.0000
C 36 3.7607 0.7450 0.7484 4.1315 5.4020 0.0000
O 37 6.5305 4.2819 4.6390 5.7919 4.1554 4.8460
O 38 2.6770 1.8664 0.8825 2.6720 6.0851 1.6118
O 39 9.1394 5.3530 6.3490 8.7645 1.2834 6.0979
O 40 9.2821 5.2963 6.3702 9.0056 0.7396 6.0369
O 41 2.2250 2.1009 0.8980 2.5698 6.6114 1.5825
O 42 7.7237 4.5854 5.3091 7.1616 2.6818 5.2815
O 43 6.8202 2.7319 3.8253 6.6917 1.9568 3.4729
C 44 0.7396 4.7335 3.5408 1.9628 9.2821 4.1018
C 45 8.3749 5.0093 5.8343 7.8587 2.2342 5.7316
C 46 6.3566 2.1217 3.2816 6.3505 2.5665 2.8430
O 37 O 38 O 39 O 40 O 41 O 42
------------------------------------------------------------------
O 37 0.0000
O 38 4.2767 0.0000
O 39 3.6428 6.4882 0.0000
O 40 4.1946 6.6078 0.7406 0.0000
O 41 5.0248 0.7504 7.1033 7.1733 0.0000
O 42 1.6763 5.2054 1.9780 2.5806 5.9082 0.0000
O 43 3.3133 4.1493 2.6755 2.5644 4.6565 2.5750
C 44 7.2295 3.2367 9.7249 9.8311 2.6741 8.3746
C 45 2.4099 5.8070 1.3014 1.9755 6.4876 0.7417
C 46 3.7382 3.7250 3.4019 3.2301 4.1505 3.2380
O 43 C 44 C 45 C 46
--------------------------------------------
O 43 0.0000
C 44 7.3289 0.0000
C 45 2.6785 9.0096 0.0000
C 46 0.7432 6.8195 3.4036 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 0.0553704319
C 7 0.2696847738
C 8 0.1802149491
C 9 0.2404504980
C 10 0.2162171122
C 11 0.2166613840
O 12 -0.3258473980
P 13 0.5888487686
O 14 -0.3264173602
C 15 -0.0116647770
C 16 0.1770317201
C 17 0.3172921753
O 18 -0.3276773944
C 19 0.0360105510
C 20 0.0379452819
C 21 0.1756583713
C 22 0.1756583713
O 23 -0.4483729643
O 24 -0.3935098361
C 25 0.2116660983
C 26 0.1761643843
C 27 0.1761001893
C 28 0.0363291779
C 29 0.0363291779
O 30 -0.3277969293
C 31 0.2353996882
O 32 -0.4346411082
O 33 -0.4346402219
C 34 0.1768369713
O 35 -0.2114405133
C 36 0.4294030464
O 37 -0.2500936557
O 38 -0.2148648865
O 39 -0.1038924135
O 40 -0.1038924135
O 41 -0.2175113909
O 42 -0.4682604761
O 43 -0.4682604761
C 44 0.0665270410
C 45 0.2526227014
C 46 0.2526227014
BOND ANGLES
14 2 1 O3 C3 C3 119.982
2 1 25 C3 C3 C3 132.493
4 3 2 Car Car C3 120.935
3 2 1 Car C3 C3 119.717
3 2 14 Car C3 O3 120.301
17 5 1 C2 C3 C3 108.316
5 1 25 C3 C3 C3 107.846
15 6 5 Car C3 C3 119.982
6 5 1 C3 C3 C3 120.302
6 5 17 C3 C3 C2 131.381
22 10 21 Car Car Car 119.233
10 21 29 Car Car Car 120.466
8 11 9 C3 C3 C3 120.466
11 9 7 C3 C3 C3 119.392
1 2 14 C3 C3 O3 119.982
5 6 15 C3 C3 Car 119.982
1 5 17 C3 C3 C2 108.316
5 17 23 C3 C2 O3 108.041
26 27 19 Car Car Car 120.021
27 19 4 Car Car Car 119.795
18 31 30 O3 C3 O3 119.589
31 30 34 C3 O3 C3 120.110
32 36 33 O3 C3 O3 107.472
36 33 26 C3 O3 Car 108.237
2 3 4 C3 Car Car 120.935
3 4 6 Car Car C3 119.509
21 10 22 Car Car Car 119.233
10 22 28 Car Car Car 120.301
19 27 26 Car Car Car 120.021
27 26 20 Car Car Car 119.746
9 11 8 C3 C3 C3 120.466
11 8 16 C3 C3 C3 119.589
33 36 32 O3 C3 O3 107.472
36 32 27 C3 O3 Car 108.736
30 31 18 O3 C3 O3 119.589
31 18 8 C3 O3 C3 120.466
TORSION ANGLES
3 2 1 5 0.026
3 2 1 25 179.974
14 2 1 5 179.974
14 2 1 25 0.026
20 3 2 1 179.974
20 3 2 14 0.026
4 3 2 1 0.026
4 3 2 14 179.974
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 25 179.974
17 5 1 2 179.974
17 5 1 25 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 2 0.026
12 7 14 2 179.974
18 8 16 12 179.974
18 8 16 34 0.026
11 8 16 12 0.026
11 8 16 34 179.974
11 9 7 14 179.974
11 9 7 12 0.026
38 9 7 14 179.974
38 9 7 12 0.026
24 10 21 29 179.974
24 10 21 43 0.026
22 10 21 29 0.026
22 10 21 43 179.974
41 11 9 7 179.974
41 11 9 38 0.026
8 11 9 7 0.026
8 11 9 38 179.974
16 12 7 14 179.974
16 12 7 9 0.026
35 13 24 10 180.000
39 13 24 10 180.000
40 13 24 10 180.000
1 2 14 7 179.974
3 2 14 7 0.026
4 6 15 28 179.974
4 6 15 29 0.026
5 6 15 28 0.026
5 6 15 29 179.974
8 16 12 7 0.026
34 16 12 7 179.974
1 5 17 37 179.974
1 5 17 23 0.026
6 5 17 37 0.026
6 5 17 23 179.974
31 18 8 16 0.026
31 18 8 11 179.974
27 19 4 6 179.974
27 19 4 3 0.026
26 20 3 2 179.974
26 20 3 4 0.026
10 21 29 15 0.026
43 21 29 15 179.974
42 22 28 15 179.974
10 22 28 15 0.026
17 23 25 1 0.026
13 24 10 21 180.000
13 24 10 22 180.000
2 1 25 23 179.974
5 1 25 23 0.026
33 26 20 3 179.974
27 26 20 3 0.026
32 27 19 4 179.974
26 27 19 4 0.026
22 28 15 6 179.974
22 28 15 29 0.026
21 29 15 6 179.974
21 29 15 28 0.026
31 30 34 16 0.026
44 31 30 34 179.974
18 31 30 34 0.026
36 32 27 19 179.974
36 32 27 26 0.026
36 33 26 20 179.974
36 33 26 27 0.026
30 34 16 8 0.026
30 34 16 12 179.974
32 36 33 26 0.026
45 42 22 28 179.974
45 42 22 10 0.026
46 43 21 10 179.974
46 43 21 29 0.026
5 17 23 25 0.026
37 17 23 25 179.974
2 3 4 6 0.026
2 3 4 19 179.974
20 3 4 6 179.974
20 3 4 19 0.026
21 10 22 28 0.026
21 10 22 42 179.974
24 10 22 28 179.974
24 10 22 42 0.026
19 27 26 20 0.026
19 27 26 33 179.974
32 27 26 20 179.974
32 27 26 33 0.026
9 11 8 16 0.026
9 11 8 18 179.974
41 11 8 16 179.974
41 11 8 18 0.026
33 36 32 27 0.026
30 31 18 8 0.026
44 31 18 8 179.974
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 9 is chiral: counterclockwise
C 11 is chiral: counterclockwise
P 13 is chiral: counterclockwise
C 16 is chiral: counterclockwise
C 31 is chiral: counterclockwise
|