636398 -OEChem-07121817203D 75 78 0 1 0 0 0 0 0999 V2000 1.7444 1.2911 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -2.2232 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 0.9667 -2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -1.0870 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4695 -0.6411 2.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 2.6122 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 -3.1554 0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 0.2543 -0.9876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8151 1.3480 -0.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2528 0.8654 -1.0052 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5612 -0.3149 -0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5346 1.0900 -0.7267 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0315 -0.8821 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -0.8181 -0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4722 -1.4316 -0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2868 2.5303 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 2.4511 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 2.0159 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -0.2896 -2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 0.3889 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 1.5548 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -1.7877 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -1.5492 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 0.4359 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 -2.0382 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 0.4413 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5093 -0.7327 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -0.9021 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 2.0805 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 2.1920 2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 2.3531 2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -2.2705 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 1.1541 2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4864 -2.3114 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 -3.5910 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 1.6615 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 0.5276 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 0.1205 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 -1.7133 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -0.5257 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -2.1092 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 3.4848 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 2.4474 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 3.3207 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 2.5502 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 2.4492 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 2.8190 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.4468 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -0.5820 -2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -1.1737 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 2.4050 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 1.2605 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 -2.7519 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -1.3718 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 -2.5647 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 -1.6527 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 -1.0178 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -2.9330 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2756 -2.5683 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8938 -2.6502 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7216 1.3178 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -0.9499 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -1.6915 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 1.2930 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 3.0535 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 3.2624 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 2.4663 4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 0.2239 2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 1.0593 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 1.2572 3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 -1.4516 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 -2.2322 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1295 -3.5903 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 -4.4702 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7263 -3.6954 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 24 2 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 27 2 0 0 0 0 6 29 2 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > DB14543 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FOGXJPFPZOHSQS-AYVLZSQQSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 > FOGXJPFPZOHSQS-AYVLZSQQSA-N > C28H40O7 > 488.613 > 488.277403634 > 5 > 75 > 53.93324001106072 > 1 > 1 > 0 > 0 > (1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[2-(propanoyloxy)acetyl]-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate > 3.83 > 4.003057614333335 > -5.24 > 1 > 4 > 0 > 15.677902705951638 > 14.812786447644807 > -2.8468829811083527 > 106.97 > 129.5578 > 9 > 1 > 2.83e-03 g/l > pandel > 0 $$$$