169870 -OEChem-07201816583D 71 74 0 1 0 0 0 0 0999 V2000 -2.7757 -0.1579 -0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -2.6730 0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 1.7297 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.0348 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -1.5569 0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3792 -0.3438 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1341 -0.4692 1.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8350 -0.6020 -0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4876 -1.1572 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3368 -1.6251 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -0.6979 -0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2802 -0.1814 2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -1.7230 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -0.5664 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.7421 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -2.9044 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 0.4259 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 0.6260 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -0.5499 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -2.0486 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -2.2848 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -0.2507 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 1.2065 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 0.9729 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 -2.9163 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 0.3220 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 1.3918 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 2.5323 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 3.2471 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 4.4025 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 5.1446 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 0.5575 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -1.3579 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.3380 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -0.7342 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -2.4863 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 0.8446 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -0.8433 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -1.6782 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -2.7080 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 0.3319 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 -1.2832 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 1.6680 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.8220 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -2.9343 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -3.1161 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 -3.7485 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 1.5234 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -0.2203 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 0.2668 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -1.4578 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -2.2736 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -2.0564 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -2.8803 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0846 -1.0886 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -0.0603 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 2.0008 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -3.3426 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -3.7224 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -2.1825 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 1.7866 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 0.9152 -2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 3.2520 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 2.1501 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 3.6284 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 2.5444 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 4.0200 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 5.1064 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 5.5679 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3365 4.4759 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 5.9653 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 26 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 16 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 25 58 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 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 M END > DB06789 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DOMWKUIIPQCAJU-LJHIYBGHSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 > DOMWKUIIPQCAJU-LJHIYBGHSA-N > C27H40O4 > 428.6041 > 428.292659768 > 3 > 71 > 50.28279054588724 > 1 > 0 > 0 > 0 > (1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl hexanoate > 4.81 > 5.876546530000002 > -5.69 > 1 > 4 > 0 > 18.60380174751915 > 17.75031613298697 > -4.814718723811239 > 60.440000000000005 > 121.68669999999997 > 7 > 0 > 8.66e-04 g/l > proge > 0 $$$$