94320 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 75 76 77 78 79 80 81 82 83 84 85 8 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 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 1 1 1 1 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 27 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 36 37 37 37 22 36 20 35 82 35 36 8 9 11 21 8 10 18 23 20 38 14 17 25 12 13 39 12 40 41 42 43 22 31 32 15 26 16 27 44 19 28 33 19 45 46 24 47 48 49 50 26 51 52 53 24 54 55 56 57 58 59 60 61 62 63 29 64 65 30 66 67 30 34 35 68 69 70 71 72 73 74 75 76 77 78 79 80 81 37 83 84 85 1 1 2 1 1 2 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 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 6 8 11 9 21 2 1 7 8 18 10 23 2 1 8 6 7 20 38 1 1 9 6 14 17 25 1 1 10 7 12 13 39 1 1 15 14 16 27 44 1 1 16 15 19 28 33 1 1 22 1 24 13 54 2 1 29 27 30 34 35 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 73 74 75 76 77 78 79 80 81 82 83 84 85 3.732 6.527 12.415 10.9051 2.8718 8.2591 6.4831 7.3931 9.1251 6.475 8.2752 7.3771 5.5396 9.1251 10.0191 10.9251 10.0191 5.5562 10.9251 7.3931 8.9019 4.6 6.4908 4.6084 9.4672 8.2591 9.994 11.8689 10.9251 11.8689 5.043 6.043 11.795 10.4152 11.4151 2.868 2 8.1292 6.4783 8.4932 8.8843 6.9798 7.7781 10.7485 9.6145 10.4127 5.9644 5.1663 11.1342 11.536 8.4269 9.3004 9.3768 4.0648 7.1108 6.4956 5.8708 4.4038 3.9967 8.8846 9.6794 10.0498 8.2591 9.7715 9.3857 12.078 12.4798 12.4798 12.078 4.5048 4.735 5.5811 5.5072 6.355 6.5787 11.4891 12.3343 12.1008 10.9485 10.099 9.8818 12.7188 1.6921 1.4619 2.3079 -3.0234 0.5289 3.0886 3.9372 -1.5201 -1.471 -1.4779 -0.9711 -0.9711 -2.5195 -2.5126 -3.0403 -3.0692 0.0289 0.5636 0.0498 -1.5057 -0.9138 -0.9919 0.0289 -2.2371 -2.5267 -0.4779 -1.4418 -1.9107 0.5289 1.6483 0.585 2.2052 1.67 -3.9372 -3.9333 -0.4435 3.0654 3.077 -2.52 -3.0167 -0.5461 -3.3695 -3.093 -2.3971 -3.5163 -3.5132 0.9999 -1.9755 -1.9847 -0.4472 -0.4318 -1.5756 -0.8858 -2.6356 -2.712 -1.8386 -2.2136 -0.4827 0.1421 -0.4731 -0.8565 -1.5431 -2.1228 -2.4933 -1.6986 1.149 2.227 1.5281 0.0013 0.6911 1.5639 2.2537 -3.6292 -4.4753 -4.2451 -4.2454 -4.469 -3.6212 -0.9829 -0.7494 0.0958 3.3816 3.5987 2.7492 3.629 -2.4786 -3.3246 -3.5548 5 5 6 6 6 5 5 5 6 6 7 8 9 10 15 16 22 29 21 23 38 25 39 44 33 1 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C38000000000000000000000000000000000000003060C1820000000000C00000001A00000800000F14A080020208000006008802A0D2080000000020000000080100004800001200010002400004800008010388C8F08F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,10<I>S</I>,12<I>a</I><I>S</I>,14<I>b</I><I>R</I>)-10-acetyloxy-2,4<I>a</I>,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-13-oxo-3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,14<I>b</I>-dodecahydro-1<I>H</I>-picene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetoxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FTQDJVZNPJRVPG-XWEVEMRCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.35017463 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H48O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.35017463 37 9 9 0 0 0 0 0 1 -1