165688 -OEChem-01121816133D 84 87 0 1 0 0 0 0 0999 V2000 5.0544 0.0015 0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 -1.1976 -0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 -0.7530 -1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 0.8854 0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -0.5270 0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9254 -1.8820 0.4425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4055 -1.7225 0.4646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0471 -1.0708 -0.8774 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1094 -1.0189 0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2511 0.1112 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 -2.5556 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2502 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -2.0905 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -3.0562 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 0.4703 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -0.9613 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -2.8114 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 -1.8190 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -0.0720 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 -1.7294 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 -0.2100 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 0.0003 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 -0.8246 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 0.9799 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6044 0.8714 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4774 2.0805 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3281 0.1688 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8879 1.9304 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8291 0.1619 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7691 3.1225 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5496 1.2021 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0590 1.2303 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1620 2.9931 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7563 2.2597 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2661 2.2691 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9591 3.3135 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.4921 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -1.0767 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -1.7599 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -1.5129 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -0.5041 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 1.0946 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -3.6467 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -2.2362 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 0.6030 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 1.0367 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 -1.6976 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -2.9258 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -3.5950 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -3.7027 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 0.0765 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 1.4019 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 0.7423 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 -2.4300 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -3.7705 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 0.5792 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 -2.3762 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 0.7026 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 1.8779 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 1.0620 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0812 -0.0444 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 0.7681 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0137 2.9937 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5330 2.1870 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3433 1.0067 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 1.8402 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0293 0.3620 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1981 -0.8398 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3106 4.0512 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8487 3.2007 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1273 2.1954 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3619 0.9901 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2452 1.4677 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4800 0.2352 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1189 2.9468 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6613 2.0891 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7753 3.8555 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3450 3.2564 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5532 2.0328 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6846 1.2812 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4755 2.4781 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5863 4.3178 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0378 3.3022 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7952 3.1164 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 56 1 0 0 0 0 20 23 2 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 M END > DB13955 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OVAHZPTYWMWNKO-CAHAWPIUSA-N/SDF?record_type=3d > CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OC(=O)CCCCCC)=CC=C4[C@H]3CC[C@]12C > InChI=1S/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3/t26-,27-,28+,29+,32+/m1/s1 > OVAHZPTYWMWNKO-CAHAWPIUSA-N > C32H48O4 > 496.732 > 496.355260026 > 2 > 84 > 61.85209373250551 > 0 > 0 > 0 > 0 > (1S,3aS,3bR,9bS,11aS)-7-(heptanoyloxy)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl heptanoate > 8.08 > 9.055074048666668 > -7.63 > 1 > 4 > 0 > -6.805003843069011 > 52.6 > 144.26950000000002 > 14 > 0 > 1.16e-05 g/l > (1S,3aS,3bR,9bS,11aS)-7-(heptanoyloxy)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl heptanoate > 0 $$$$