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2 1 7 6 8 15 33 1 1 8 7 12 13 34 1 1 9 5 16 14 35 2 1 10 1 13 5 36 2 1 12 8 20 18 21 2 1 15 2 7 19 43 1 1 16 9 22 23 44 1 1 28 4 27 29 67 1 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 6.5271 7.4149 2 11.5855 7.3931 7.3931 6.5271 5.661 8.3393 6.5271 8.3393 4.751 5.661 8.9229 6.5431 8.65 7.3931 4.743 5.6451 3.8242 4.7587 9.6285 7.9821 2.8763 3.8076 2.868 9.9391 10.9176 11.2283 12.2068 10.5605 7.483 7.2664 6.3972 9.179 5.9901 8.0883 8.8767 5.449 5.0504 9.3838 9.3838 6.5491 8.0433 8.0131 7.3931 6.7731 5.2478 6.046 4.2324 3.4343 5.3787 4.7635 4.1388 9.649 10.2423 5.9901 8.4436 7.5681 7.5207 2.6718 2.2647 3.81 7.422 9.9186 9.3253 10.725 11.4209 12.1922 12.3347 12.8135 12.079 11.0219 10.1464 10.099 1.1692 -3.3623 -3.3831 1.5431 -0.3308 -1.3308 -1.8308 -1.3308 -0.0261 0.1692 -1.6355 -1.8376 -0.3308 -0.8308 -2.8723 0.9244 0.6692 -2.8792 -3.4001 -1.2736 -0.8377 1.1307 1.6688 -1.8015 -3.429 -2.8865 2.0812 2.2874 3.2379 3.4441 3.9822 -2.176 -2.2501 -0.9058 0.1058 0.4792 -2.2024 -1.9448 0.2518 -0.4385 -1.2455 -0.4161 -3.4923 0.7966 0.6692 1.2892 0.6692 -3.876 -3.873 -0.8069 -0.7915 -0.8425 -0.2177 -0.8329 0.511 1.0433 1.4792 2.0828 2.1302 1.2547 -1.2162 -1.9029 -4.049 -3.9822 2.7008 2.1685 1.6981 3.8272 1.671 2.8375 3.572 4.0508 4.3963 4.4437 3.5682 5 6 5 6 6 6 5 6 6 5 5 6 7 8 9 10 12 15 16 28 17 32 33 34 35 1 21 2 23 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000180000000306080000000000060C00000001A00000800000F14A080020200000002008802A052000000000020000000080100004800101200010000400004C00008010388E8F48F8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(1R,4S)-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>R</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-7,12-dihydroxy-17-[(2<I>R</I>,5<I>S</I>)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-oxidanyl-heptan-2-yl]-7,12-bis(oxidanyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(1R,4S)-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZKUXZQOULZTIJ-SNRWSJROSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.32395988 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H44O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(CCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.32395988 31 10 10 0 0 0 0 0 1 -1