54254000 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 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 2 2 3 3 3 4 4 4 5 5 5 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 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 25 72 3 4 7 10 5 8 29 6 9 30 6 31 32 33 34 11 35 36 13 14 37 12 15 38 39 40 12 41 42 43 44 16 45 46 47 48 49 18 50 17 51 52 19 53 54 20 55 22 23 56 21 24 25 57 58 59 60 61 62 63 64 26 28 27 65 27 66 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 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 1 2 1 1 1 1 1 1 1 1 1 2 3 7 4 10 2 1 3 2 8 5 29 2 1 4 2 6 9 30 1 1 8 3 13 14 37 1 1 25 1 21 27 65 3 1 9 4 12 15 18 50 3 1 18 15 55 20 21 24 3 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 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 4.5981 10.2778 8.6315 2.866 4.5981 2.866 3.732 2 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 9.4919 5.2087 4.8101 10.4057 10.8845 10.15 9.0929 8.2174 8.17 4.5981 2.2554 2.654 3.3335 4.1306 2 1.4631 5.4641 -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 4.9284 5.4665 -3.3465 -4.3465 -4.3465 -4.8465 -2.8465 1.5901 -0.6917 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 -3.4542 -2.7639 4.3218 5.0563 5.5351 5.8806 5.928 5.0524 -4.9665 -4.2388 -4.9291 -5.3215 -5.3215 -2.2265 -3.1565 -5.4665 5 6 6 6 1 1 3 2 3 4 8 9 18 25 10 29 30 14 15 20 1 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371F0782000000000000000000000000000000180000000306000000000000060000000001A00000800000F14A0800202000000020080022042000000000020000000080000000808100200010000400004C00008800380C0C00F80000000000000000000000000200001000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24?,25-,26+,27-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QYSXJUFSXHHAJI-GLOSAHNISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 7.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 384.339216 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C27H44O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 384.63766 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3CC(CCC3=C)O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 384.339216 28 5 4 1 2 0 2 0 1 1