133254 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 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 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 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 47 15 51 16 54 5 6 7 30 8 9 31 11 14 32 10 33 34 12 35 36 13 37 38 12 15 39 13 40 41 42 43 44 16 17 45 46 19 20 48 19 20 21 49 50 22 23 24 25 52 53 55 56 57 58 59 60 26 61 62 27 63 64 28 65 66 29 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 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 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 1 1 1 1 4 5 6 7 30 1 1 5 4 9 8 31 2 1 6 4 14 11 32 2 1 10 7 12 15 39 1 1 13 1 9 11 44 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 2.866 8.9962 2.866 5.4641 5.4641 4.5981 6.358 6.358 4.5981 7.2641 3.732 7.2641 3.732 4.5981 8.1282 3.732 5.4641 4.5981 3.732 5.4641 4.5981 4.5981 3.5981 5.5981 3.732 3.732 2.866 2.866 2 5.4576 5.4576 3.862 5.9534 6.7517 6.7517 5.9534 4.9966 4.1996 7.8016 3.1215 3.52 7.875 7.4732 3.732 7.7278 8.5249 2.866 6.001 3.1951 6.001 9.5319 4.8101 5.2087 2.3291 3.5981 2.9781 3.5981 5.5981 6.2181 5.5981 3.52 3.1215 3.9441 4.3426 2.654 2.2554 3.0781 3.4766 1.69 1.4631 2.31 4.94 3.4125 1.94 3.44 4.44 2.94 2.9053 4.9747 4.94 3.4192 3.44 4.4608 4.44 1.94 2.9158 1.44 1.44 -0.06 0.44 0.44 -1.06 -2.06 -1.06 -1.06 -2.56 -3.56 -4.06 -5.06 -5.56 2.59 5.29 2.515 2.4356 2.4263 5.4537 5.4444 5.415 5.415 3.7282 3.5477 2.8574 4.3547 5.0445 5.06 2.4424 2.4394 5.56 1.75 0.13 0.13 3.1004 -2.6426 -1.9523 1.63 -0.44 -1.06 -1.68 -1.68 -1.06 -0.44 -1.9774 -2.6677 -4.1426 -3.4523 -3.4774 -4.1677 -5.6426 -4.9523 -5.0231 -5.87 -6.0969 5 6 6 5 5 8 8 8 8 8 8 4 5 6 10 13 14 14 16 17 18 18 30 31 32 15 1 16 17 19 20 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07830000000000000000000000000000000000000003060C0000000000000C10000001A00000800000F14A0980232068000020080022042000002000020200008880006088808362282111280700024C01108980780E0F40FC000010000080000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,4aS,6R,8aR)-4-[4-(1,1-dimethylheptyl)-2-hydroxy-phenyl]-6-(hydroxymethyl)decalin-2-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,4aS,6R,8aR)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,4<I>S</I>,4<I>a</I><I>S</I>,6<I>R</I>,8<I>a</I><I>R</I>)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1,2,3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-decahydronaphthalen-2-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,4aS,6R,8aR)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,4aS,6R,8aR)-6-(hydroxymethyl)-4-[4-(2-methyloctan-2-yl)-2-oxidanyl-phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,4aS,6R,8aR)-4-[4-(1,1-dimethylheptyl)-2-hydroxy-phenyl]-6-methylol-decalin-2-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H42O3/c1-4-5-6-7-12-26(2,3)20-10-11-22(25(29)15-20)24-16-21(28)14-19-9-8-18(17-27)13-23(19)24/h10-11,15,18-19,21,23-24,27-29H,4-9,12-14,16-17H2,1-3H3/t18-,19-,21+,23+,24-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZAELPWSCABXXAB-QXASVXAKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.31339520 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H42O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CC3C2CC(CC3)CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@H]2C[C@H](C[C@@H]3[C@@H]2C[C@@H](CC3)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.31339520 29 5 5 0 0 0 0 0 1 -1