11476880 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 16 8 8 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 2 4 19 22 25 73 61 6 7 10 13 8 11 34 9 12 35 9 36 37 38 39 14 40 41 16 17 42 15 18 43 44 45 15 46 47 48 49 19 50 51 52 53 54 20 55 56 57 21 58 23 24 28 29 25 59 60 26 30 27 62 27 63 64 65 66 31 67 32 68 69 70 33 71 33 72 74 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 4 19 22 3 1 5 6 10 7 13 2 1 6 5 11 8 34 2 1 7 5 9 12 35 1 1 11 6 16 17 42 1 1 25 3 27 23 62 2 1 12 7 15 18 55 20 2 1 20 18 58 21 24 23 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 8.9887 9.1949 2 8.7824 5.4641 6.4103 5.4641 6.9939 6.4103 4.5981 6.721 4.5981 5.4641 3.732 3.732 7.6995 6.0531 4.5981 8.0102 3.732 3.732 9.9672 2.866 4.5981 2.866 4.5981 3.732 10.2778 10.635 5.4641 11.2563 11.6135 11.9242 7.25 5.554 7.4548 7.4548 6.1593 6.9477 4.9966 4.1996 6.1143 6.0841 5.4641 4.8441 3.52 3.1215 3.1215 3.52 7.7201 8.3133 6.5146 5.6391 5.5917 5.135 7.9896 7.3963 3.1951 2.654 2.2554 8.1931 2.866 4.8101 5.2087 3.3335 4.1306 9.8638 10.4424 6.001 5.4641 11.4489 12.0276 2 12.5308 3.9376 2.9591 -4.6806 4.9161 1.3194 1.6242 0.3194 0.8194 0.0147 1.8194 2.5747 -0.1806 2.3194 1.3194 0.3194 2.7809 3.319 -1.1806 3.7314 -1.6806 -2.6806 4.1438 -3.1806 -3.1806 -4.1806 -4.1806 -4.6806 5.0944 3.3995 -2.6806 5.3006 3.6058 4.5563 1.756 -0.5258 0.4047 1.2341 -0.5522 -0.2945 2.2944 2.2944 2.4468 2.3194 2.9394 2.3194 1.902 1.2118 0.4271 -0.2632 2.1612 2.6935 3.733 3.7804 2.9049 -1.4906 4.3511 3.8188 -1.3706 -2.598 -3.2882 5.1087 -4.8006 -4.7632 -4.0729 -5.1555 -5.1555 5.5558 2.8102 -2.9906 -2.0606 5.8899 3.1443 -5.3006 4.6841 3 5 6 6 6 8 8 6 8 8 8 8 1 5 6 7 11 22 22 25 28 29 31 32 19 13 34 35 17 28 29 3 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 889 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A30004000000000000000000000000001800000003060C0000000000060010000001A04104800000F14A4D002B2018000020A800220420040420000200810088818000088083022A0111080600024C00028880780C0C00F80000000000000000000000000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(1R)-1-methyl-3-(phenylsulfonimidoyl)propyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,3<I>Z</I>)-3-[(2<I>E</I>)-2-[(1<I>R</I>,3<I>a</I><I>S</I>,7<I>a</I><I>R</I>)-7<I>a</I>-methyl-1-[(2<I>R</I>)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3<I>a</I>,5,6,7-hexahydro-1<I>H</I>-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(1R)-1-methyl-3-(phenylsulfonimidoyl)propyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H41NO2S/c1-21-11-14-25(31)20-24(21)13-12-23-8-7-18-29(3)27(15-16-28(23)29)22(2)17-19-33(30,32)26-9-5-4-6-10-26/h4-6,9-10,12-13,22,25,27-28,30-31H,1,7-8,11,14-20H2,2-3H3/b23-12+,24-13-/t22-,25+,27-,28+,29-,33?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PQOWUBYNQBVQQC-MQZUNJQQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.28580072 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H41NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCS(=N)(=O)C1=CC=CC=C1)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](CCS(=N)(=O)C1=CC=CC=C1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](CCC4=C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.28580072 33 6 5 1 2 2 0 0 1 -1