93055 -OEChem-09011811133D 71 74 0 1 0 0 0 0 0999 V2000 -1.0291 1.6039 -1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -1.4651 1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 2.2779 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 0.4769 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 -2.0051 -1.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9883 -1.1713 -2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 1.0021 0.2104 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2516 1.7768 -0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5060 1.2016 0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7022 -0.2797 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0688 1.8748 -0.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1386 -0.4425 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 3.2314 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.1297 0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0366 -0.9160 0.6267 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6018 3.3260 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 2.0624 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 1.0132 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 1.4596 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 0.0397 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 1.6422 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -1.1259 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -2.2897 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -0.3143 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 0.5894 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -2.6480 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3990 -1.6832 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -0.4496 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 -0.4762 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9635 -1.5290 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4409 -1.4774 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0834 -1.2295 1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6560 -2.9455 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 1.7040 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 1.2208 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -0.2194 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -0.4520 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -1.0387 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 3.9287 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 3.4842 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 -2.0768 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 3.8398 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 3.9364 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 3.0678 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 2.1843 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 0.3545 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 0.6773 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 2.0101 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 1.4844 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 2.0840 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 -1.9766 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -1.3398 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 -0.2484 2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -3.0527 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 2.3146 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -2.0331 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0381 0.3921 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.3724 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 0.8790 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 -3.6513 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9930 0.5300 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 -0.6528 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1088 -1.7009 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7059 -0.4855 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6484 -2.2057 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0179 -1.3222 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 -0.2144 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 -1.9263 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2376 -3.1746 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9025 -3.7004 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 -3.0673 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 21 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 16 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 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > DB14632 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HUMXXHTVHHLNRO-KAJVQRHHSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 > HUMXXHTVHHLNRO-KAJVQRHHSA-N > C27H38O6 > 458.587 > 458.266838948 > 5 > 71 > 51.06317550349661 > 1 > 2 > 0 > 0 > 2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3,3-dimethylbutanoate > 3.28 > 3.446286063000001 > -4.69 > 1 > 4 > 0 > 14.87003170395089 > 12.612663080454276 > -2.851343747058946 > 100.9 > 125.89639999999997 > 6 > 1 > 9.29e-03 g/l > Hydeltra-TBA > 0 $$$$