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8 9 13 19 1 1 8 1 7 12 14 1 1 9 7 18 16 34 2 1 10 11 15 12 35 2 1 11 10 20 17 23 2 1 17 11 22 24 44 1 1 18 9 27 28 45 1 1 25 2 20 26 57 1 1 26 3 25 22 59 2 1 27 5 18 29 60 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 76 77 7.9174 2.5405 2.5244 6.1733 10.8207 12.0633 7.9174 7.9174 8.8637 6.1854 5.2754 7.0514 7.0514 8.8637 6.1854 9.4473 5.2674 9.1743 7.9174 4.3486 7.0675 4.3319 5.2831 6.1694 3.4007 3.3923 10.1528 8.5065 10.4635 11.442 11.7527 12.7032 10.8021 9.7034 6.9215 7.45 6.6529 8.6126 9.401 5.9733 5.5748 9.9081 9.9081 5.2706 8.5676 8.5374 7.9174 7.2974 4.7568 3.9586 7.608 3.9346 4.7329 5.9031 5.2879 4.6631 2.8608 8.4544 3.3911 9.9602 8.968 8.0924 8.045 10.4429 9.8497 2 2.522 11.4273 11.4626 12.0558 12.5106 13.2925 12.8958 10.9948 10.2128 10.6095 12.67 -2.2889 -1.2497 -3.3413 -4.3582 0.4282 4.2303 -0.2889 -1.2889 0.0158 -1.2889 -1.7958 -1.7889 0.2111 -1.5937 -0.2889 -0.7889 -2.8374 0.9663 0.7111 -1.2317 -2.8304 -3.3871 -0.7958 -3.3582 -1.7596 -2.8446 1.1725 1.7106 2.1231 2.3293 3.2798 2.9691 3.5905 0.1477 -0.8639 0.686 0.686 -2.1606 -1.9029 0.2937 -0.3966 -1.2037 -0.3742 -3.6874 0.8385 0.7111 1.3311 0.7111 -0.765 -0.7497 -3.1342 -3.8631 -3.86 -0.8006 -0.1758 -0.791 -2.0644 -2.5989 -3.4646 0.5832 2.1247 2.1721 1.2966 2.7427 2.2104 -1.5534 -3.9612 0.5561 1.7096 2.2419 2.3798 2.7765 3.5585 4.1798 3.7831 3.0011 4.3582 5 6 6 6 5 5 6 5 5 5 7 8 9 10 11 17 18 25 26 27 19 1 34 35 23 44 28 2 3 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 821 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000180000000306080000000000060800000001A00000800000F54A080020200000002008802A0520000000000200000000801000048011412000100005000048000091103CAECF4CF8000000000000000C00006000030800180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>,5<I>R</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-17-[(2<I>S</I>,3<I>R</I>)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,5R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3,6-bis(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UPEZCKBFRMILAV-JMZLNJERSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.31378912 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H44O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.31378912 33 10 10 0 0 0 0 0 1 -1