64727 -OEChem-02082013563D 68 69 0 1 0 0 0 0 0999 V2000 2.6108 -0.3943 0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -3.1310 -0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 -1.6310 1.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1663 -1.2103 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5531 0.1052 1.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2554 1.3345 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 1.5092 0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1429 0.9222 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9984 0.4381 1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7368 2.0378 -1.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9485 2.6405 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 -0.2314 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 1.0820 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 2.0815 1.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2170 2.8779 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 3.2278 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 3.4766 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -0.8978 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 2.5126 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 1.4006 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -2.1205 -0.8302 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3127 -1.8643 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -1.4005 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -2.1813 -0.6012 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3758 -0.7996 0.0092 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6059 -3.6623 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 -0.6188 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 -2.0250 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -3.8609 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3935 0.3827 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 1.9637 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 0.5137 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 -0.1900 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 1.6483 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 -0.9983 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 0.1148 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 1.6511 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.3910 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 2.7863 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 3.6988 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 3.9106 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 4.3461 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -1.2174 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -0.1908 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 3.3291 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 2.8878 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 1.7243 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 2.1483 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 0.8927 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 0.6862 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -2.5299 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -2.8209 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 -1.6125 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -1.7561 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 0.1564 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -3.3415 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -4.1243 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 -4.1966 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 -1.5758 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -0.2774 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -0.9971 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -2.6534 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9255 -2.3124 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -1.1597 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -3.3979 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -4.9291 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.4311 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2547 0.7577 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 25 1 0 0 0 0 4 64 1 0 0 0 0 5 30 1 0 0 0 0 5 68 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 M END > DB03785 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QLJODMDSTUBWDW-BXMDZJJMSA-N/SDF?record_type=3d > [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC > InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 > QLJODMDSTUBWDW-BXMDZJJMSA-N > C24H38O6 > 422.5549 > 422.266838948 > 5 > 68 > -0.9983722515439487 > 47.53921620771624 > 1 > 3 > 0 > 1 > (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid > 3.74 > 3.237715789666665 > -3.82 > 0 > -1 > 2 > -1 > 14.890242521747762 > 4.212298804304482 > -2.721465066718528 > 104.06 > 116.67459999999998 > 11 > 1 > 6.41e-02 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$