16757909 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 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 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 2 3 3 4 5 5 5 5 6 6 6 7 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 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 27 27 28 29 29 30 30 31 33 33 33 34 34 34 26 34 26 32 74 31 6 7 11 18 8 12 35 9 13 20 10 14 21 10 36 37 38 39 17 40 41 16 42 43 15 23 19 44 45 17 22 24 19 25 26 46 47 48 49 50 51 52 53 54 55 56 57 58 27 29 28 59 60 61 62 63 64 65 28 30 66 31 67 32 33 32 68 69 70 71 72 73 1 1 2 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 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 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 11 18 1 1 6 5 8 12 35 3 1 7 5 9 13 20 1 1 8 6 14 10 21 2 1 15 13 22 17 24 2 1 16 12 25 19 26 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 2.9999 3.02 12.6345 10.8151 7.2946 6.3846 8.1606 6.3765 8.1766 7.2786 7.2946 5.4577 9.0266 5.4411 9.0266 4.5098 8.1606 6.4285 4.5015 9.0266 6.3688 9.9206 9.9206 9.0266 4.0199 3.5099 10.8266 10.8266 9.8955 11.7704 10.8266 11.7704 12.6345 2 6.9179 8.3947 8.7858 6.8813 7.6796 7.0825 6.684 5.8659 5.0678 5.0438 5.8421 8.5591 7.7621 6.7385 5.8916 6.1185 3.8915 4.2879 8.7166 9.5636 9.3366 5.7488 6.364 6.9888 9.9134 9.6466 9.0266 8.4066 4.5604 3.7161 3.4794 11.3624 9.3527 12.3224 13.1702 12.9466 2.0072 1.38 1.9928 12.6321 -2.1332 -0.4013 2.3305 3.3623 -0.8139 -1.3208 -1.3139 -2.3624 -2.3554 -2.8832 0.1861 -0.7567 -0.8139 -2.9121 0.1861 -1.2846 0.6861 -0.3139 -2.3696 -1.8139 -3.3623 0.7208 -1.3486 1.1861 -0.4129 -1.273 0.2069 -0.8347 1.8055 0.7422 2.3624 1.8272 0.2388 -2.1217 -1.6369 -2.9358 -2.2399 -3.3591 -3.3561 0.7687 0.0784 -0.29 -0.2746 -3.388 -3.385 1.161 1.161 0.223 -0.0039 -0.8508 -2.2588 -2.9516 -2.3508 -2.1239 -1.277 -3.3575 -3.9823 -3.3671 -1.9685 1.1861 1.8061 1.1861 -0.1091 0.1276 -0.7166 -1.1468 2.1051 -0.2969 -0.0733 0.7746 -1.5017 -2.1145 -2.7416 2.9505 5 3 5 5 5 6 5 6 7 8 15 16 18 12 20 21 24 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07838000000000000000000000000000000000000003060C1020000000000C00000001A00000800000F048080020208000006008802A0D2080200000020200000080140004808001200000000400004C00008810388C8F08F80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2<I>R</I>,4<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>a</I><I>R</I>,14<I>a</I><I>S</I>)-10-hydroxy-2,4<I>a</I>,6<I>a</I>,6<I>a</I>,9,14<I>a</I>-hexamethyl-11-oxo-1,3,4,5,6,13,14,14<I>b</I>-octahydropicene-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R,4aR,6aS,6aR,14aS)-2,4a,6a,6a,9,14a-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4aR,6aS,6aR,14aS)-10-hydroxy-11-keto-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23?,26-,27+,28+,29-,30-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JFACETXYABVHFD-LQSRWFAZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.29265975 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H40O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C=C2C1=CC=C3[C@@]2(CC[C@@]4([C@]3(CC[C@]5(C4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.29265975 34 6 5 1 0 0 0 0 1 -1