54069152 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 8 8 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 26 72 27 73 4 5 8 11 6 9 30 7 10 31 7 32 33 34 35 12 36 37 14 15 38 13 16 39 40 41 13 42 43 44 45 17 46 47 48 49 50 19 51 18 52 53 20 54 55 21 56 24 25 57 22 23 26 58 59 27 29 60 61 62 63 64 65 28 66 28 67 68 69 70 71 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 2 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 3 4 8 5 11 2 1 4 3 9 6 30 2 1 5 3 7 10 31 3 1 9 4 14 15 38 1 1 26 1 22 28 66 1 1 27 2 28 23 67 2 1 10 5 13 16 51 19 2 1 19 16 56 21 23 22 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 2 5.4641 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 8.9887 3.732 9.2993 3.732 2.866 4.5981 10.2778 8.6315 2.866 4.5981 3.732 5.4641 7.25 5.5297 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 9.0092 9.6025 3.1951 9.4919 2.654 2.2554 10.4057 10.8845 10.15 9.0929 8.2174 8.17 2.866 4.5981 3.3335 4.1306 6.001 5.4641 2 5.4641 -4.8465 -4.8465 1.1535 1.4582 0.1535 0.6535 -0.1512 1.6535 2.4087 -0.3465 2.1535 1.1535 0.1535 2.615 3.153 -1.3465 3.5655 3.7717 -1.8465 4.7222 -2.8465 -3.3465 -3.3465 4.9284 5.4665 -4.3465 -4.3465 -4.8465 -2.8465 1.5901 -0.463 0.2388 1.0682 -0.7182 -0.4605 2.1284 2.1284 2.2809 2.1535 2.7735 2.1535 1.7361 1.0458 0.2611 -0.4291 1.9953 2.5276 3.5671 3.6145 2.739 -1.6565 4.1851 3.6528 3.152 3.6843 -1.5365 5.3115 -2.7639 -3.4542 4.3218 5.0563 5.5351 5.8806 5.928 5.0524 -4.9665 -4.9665 -5.3215 -5.3215 -3.1565 -2.2265 -5.4665 -5.4665 5 6 3 6 5 5 3 4 5 9 26 27 11 30 7 15 1 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783000000000000000000000000000000180000000306000000000000060000000001A00000800000F14A0800202000000020080022042000000000020000000080000000808140200010000400005C00008900380E0C40F80000000000000000000001000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,3<I>S</I>,5<I>Z</I>)-5-[(2<I>E</I>)-2-[(1<I>R</I>,7<I>a</I><I>R</I>)-7<I>a</I>-methyl-1-[(2<I>R</I>)-6-methylheptan-2-yl]-2,3,3<I>a</I>,5,6,7-hexahydro-1<I>H</I>-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23+,24-,25?,26+,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OFHCOWSQAMBJIW-CHDPRDPLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.334130642 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H44O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CCCC(C)C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@@H](C3=C)O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.334130642 29 6 5 1 2 2 0 0 1 -1