11199982 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 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 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 28 25 72 3 4 7 9 5 8 29 6 10 30 6 31 32 33 34 11 35 36 12 14 37 38 39 40 13 16 13 41 42 15 43 44 45 46 47 48 17 49 50 18 51 19 52 53 20 54 22 23 55 21 24 25 56 57 58 59 60 61 62 63 26 28 27 64 27 65 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 1 1 2 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 1 1 1 1 1 1 1 2 3 7 4 9 2 1 3 2 8 5 29 2 1 4 2 6 10 30 3 1 8 3 12 14 37 1 1 25 1 27 21 64 2 1 16 10 51 18 20 54 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 2.866 6.3301 7.2764 6.3301 7.86 7.2764 5.4641 7.587 6.3301 5.4641 4.5981 8.5655 4.5981 6.9192 8.8762 5.4641 9.8547 4.5981 10.1653 3.732 3.732 11.1439 9.4975 2.866 2.866 2 2 2.866 8.116 6.3957 8.3208 8.3208 7.0253 7.8137 5.8626 5.0656 6.9803 6.9501 6.3301 5.7101 4.386 3.9875 8.5861 9.1793 4.0611 7.3806 6.5051 6.4577 8.8556 8.2624 6.001 9.8752 10.4685 4.5981 9.5587 4.3426 3.9441 11.2717 11.7505 11.016 9.959 9.0834 9.036 3.403 1.3894 1.788 1.788 1.3894 2.246 2.866 3.486 2.3291 -0.1565 -0.1565 0.1482 -1.1565 -0.6565 -1.4612 0.3435 1.0987 0.8435 -1.6565 -0.1565 1.305 -1.1565 1.843 2.2555 -2.6565 2.4617 -3.1565 3.4122 -2.6565 -1.6565 3.6184 4.1565 -3.1565 -1.1565 -2.6565 -1.6565 -4.1565 0.2801 -1.773 -1.0712 -0.2418 -2.0282 -1.7705 0.8184 0.8184 0.9709 0.8435 1.4635 0.8435 0.4261 -0.2642 0.6853 1.2176 -1.4665 2.2571 2.3045 1.429 2.8751 2.3428 -2.9665 1.842 2.3743 -3.7765 3.2844 -1.7642 -1.0739 3.0118 3.7463 4.2251 4.5706 4.618 3.7424 -0.8465 -2.5488 -3.2391 -1.0739 -1.7642 -4.1565 -4.7765 -4.1565 0.1535 5 6 3 6 6 2 3 4 8 25 9 29 6 14 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0782000000000000000000000000000000180000000204000000000000040000000001A00000800000F14A0800202000000020080022042000000000020000008080000000808100200010000400004C0000880038080C00F80000000000000000000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-3-[(Z)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-1-cyclohex-3-enol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>)-3-[(<I>Z</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]-1,2,3,3<I>a</I>,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-cyclohex-3-en-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-3-[(Z)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YUGCAAVRZWBXEQ-QEYGBBHESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.339216023 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H44O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3(C2CC[C@@H]3[C@H](C)CCCC(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.339216023 28 5 4 1 1 1 0 0 1 -1