101476272 -OEChem-09241918043D 63 66 0 1 0 0 0 0 0999 V2000 3.1810 -0.7759 1.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 0.3341 -1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 -3.1018 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 -1.1537 1.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 0.0241 1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 0.0022 -0.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9646 0.9103 0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4638 1.1632 -0.3816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2068 -0.2117 -0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1556 0.0427 -0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6988 -0.0255 -0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0717 -1.3576 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -1.2213 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 2.1103 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 2.1349 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 1.5134 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 2.3144 0.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3422 0.9314 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 0.5794 -2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 -1.3668 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 0.5612 -2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 -0.4153 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -1.8977 0.3364 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3129 0.5511 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 3.3354 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 -0.8635 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 -1.8360 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -0.6853 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -1.5962 3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 0.4068 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 1.6415 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -0.6381 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -1.8411 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -2.0417 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -0.9416 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -2.2168 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 2.6168 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 2.8501 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 3.1130 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 1.7729 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 2.1137 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 1.6644 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 2.7624 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -0.1160 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 0.7700 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 1.5246 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 -2.1341 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 -1.2202 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 -0.1713 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 1.4545 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 0.8395 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -2.1030 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 1.2238 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 3.0221 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 3.4914 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.3055 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -1.8978 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -2.5066 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 -2.1733 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 -3.4526 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.3017 3.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -1.5174 3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 -2.6303 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 22 2 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 26 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > DBMET02811 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DEGIWINEDRZHEE-BPZOWPSYSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)[C@@H](O)C[C@]12C > InChI=1S/C24H34O5/c1-13-10-16-17(22(4)12-21(28)20(27)11-19(13)22)6-8-23(5)18(16)7-9-24(23,14(2)25)29-15(3)26/h11,13,16-18,21,28H,6-10,12H2,1-5H3/t13-,16+,17-,18-,21-,22+,23-,24-/m0/s1 > DEGIWINEDRZHEE-BPZOWPSYSA-N > C24H34O5 > 402.531 > 402.240624195 > 4 > 63 > 44.99906491003416 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,5S,8S,9aR,9bS,11aS)-1-acetyl-8-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 3.06 > 3.258257863666668 > -4.75 > 0 > 4 > 0 > 17.733532569884854 > 13.384539688647084 > -3.505393557944862 > 80.67 > 109.29759999999997 > 3 > 1 > 7.08e-03 g/l > (1R,3aS,3bR,5R,9aR,9bS,11aS)-1-acetyl-5-hydroxy-5,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl acetate > 0 $$$$