105074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 25 26 27 27 27 2 4 5 6 26 25 59 8 12 13 19 9 15 28 10 17 29 11 14 30 18 20 22 14 31 32 16 25 33 34 35 16 36 37 38 39 21 40 41 21 23 42 43 44 24 45 46 47 48 49 50 26 51 52 26 53 54 27 55 56 57 58 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 13 12 19 2 1 8 7 15 9 28 2 1 9 8 10 17 29 1 1 10 9 11 14 30 1 1 11 10 20 18 22 2 1 13 7 25 16 33 2 1 26 2 24 23 55 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 3.4022 4.2663 10.2484 2.5381 2.8989 3.9056 9.6594 9.6594 8.7934 7.9273 7.0173 8.7934 10.6056 7.9273 10.6056 11.1892 8.8094 7.0093 9.6594 6.0905 7.9114 7.025 6.0739 5.1426 10.9163 5.1343 11.8948 9.7493 9.5328 8.6635 9.1919 8.3948 10.1682 7.7153 7.3168 10.3546 11.143 11.6501 11.6501 9.0275 9.4186 10.2794 9.6594 9.0394 6.4987 5.7006 7.9138 7.645 7.0298 6.4051 5.6766 6.4748 4.9381 4.531 4.5991 12.0226 12.5015 11.7669 2 -1.8422 -2.3456 2.7063 -1.3389 -2.7063 -0.9781 0.7068 -0.2932 -0.7932 -0.2932 -0.8001 1.2068 1.0115 0.7068 -0.598 0.2068 -1.8347 -1.8417 1.7068 -0.236 -2.3625 0.1999 -2.3914 -0.7639 1.962 -1.8489 2.1682 -1.1385 -1.2126 0.1318 1.6817 1.6817 1.4508 1.2894 0.5991 -1.1649 -0.9072 -0.208 0.6215 -2.4151 -1.7192 1.7068 2.3268 1.7068 0.2307 0.246 -2.9825 0.1951 0.8199 0.2047 -2.8674 -2.8643 -0.1787 -0.8653 -1.5358 1.5616 2.2961 2.7749 -1.6468 5 6 5 6 5 5 5 7 8 9 10 11 13 26 19 28 29 30 22 25 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 766 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800400000000000000000000000000180000000306080000000000060800000001A00000800000F14A080020200000000808802A052003000000020000000080100000800001200010000000004C00008000388C8F08F8000000000000000C000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfuric acid [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfuric acid [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DIJBBUIOWGGQOP-QGVNFLHTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.19704529 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H32O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.19704529 27 7 7 0 0 0 0 0 1 -1