5280453 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 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 21 70 27 73 28 74 5 6 9 12 7 10 31 8 11 32 8 33 34 35 36 13 37 38 15 16 39 14 17 40 41 42 14 43 44 45 46 18 47 48 49 50 51 20 52 19 53 54 21 55 56 22 57 24 25 23 26 27 58 59 60 61 62 63 64 65 28 30 29 66 29 67 68 69 71 72 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 5 9 6 12 2 1 5 4 10 7 31 2 1 6 4 8 11 32 1 1 10 5 15 16 39 1 1 27 2 29 23 66 2 1 28 3 29 26 67 2 1 11 6 14 17 52 20 2 1 20 17 57 22 26 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 9.61 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 10.2498 8.3488 4.5981 2.866 4.5981 3.732 5.4641 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 9.0092 9.6025 3.1951 2.654 2.2554 10.0572 10.8392 10.4425 8.5414 7.7595 8.1562 2.866 4.5981 3.3335 4.1306 10.2167 6.001 5.4641 2 5.4641 5.5057 -5.0136 -5.0136 0.9864 1.2912 -0.0136 0.4864 -0.3183 1.4864 2.2417 -0.5136 1.9864 0.9864 -0.0136 2.4479 2.986 -1.5136 3.3984 3.6047 -2.0136 4.5552 -3.0136 -3.5136 4.2445 4.8658 -3.5136 -4.5136 -4.5136 -5.0136 -3.0136 1.4231 -0.8588 0.0717 0.9012 -0.8852 -0.6275 1.9614 1.9614 2.1138 1.9864 2.6064 1.9864 1.5691 0.8788 0.0941 -0.5962 1.8283 2.3606 3.4001 3.4475 2.5719 -1.8236 4.0181 3.4858 2.985 3.5173 -1.7036 -2.9309 -3.6212 3.6552 4.0519 4.8338 5.4552 5.0584 4.2765 -5.1335 -5.1335 -5.4885 -5.4885 5.6335 -3.3236 -2.3936 -5.6335 -5.6335 5 6 6 6 6 5 4 5 6 10 27 28 12 31 32 16 2 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 688 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783000000000000000000000000000000180000000306000000000000060000000001A00000800000F54A0800202000000020080022042000000000020000000080000000808140200010000400005C00008900380E0F40F80000000000000000000001000200001000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-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 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GMRQFYUYWCNGIN-NKMMMXOESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 416.329045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C27H44O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 416.63646 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\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 3.384 Cactvs xemistry.com 2011.09.13 60.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 416.329045 30 6 6 0 2 2 0 0 1 1