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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 5 6 10 8 19 2 1 6 5 7 15 35 1 1 7 6 16 9 23 2 1 8 5 11 17 25 1 1 9 7 12 13 36 1 1 14 11 18 26 41 1 1 18 14 20 27 32 1 1 21 1 24 13 53 2 1 24 2 21 16 58 2 1 26 14 33 28 62 2 1 28 26 31 34 65 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 2.5357 2.5519 11.4608 10.6064 7.0628 6.1968 5.2868 7.9288 5.2787 7.0789 7.9288 6.1808 4.3433 8.8228 6.1968 4.3599 8.8228 9.7288 7.7056 9.7288 3.4037 7.0628 5.2945 3.412 8.2709 8.7977 10.6726 9.7288 3.8467 4.8466 10.6726 10.5987 7.9222 9.7173 6.9329 5.282 7.2969 7.688 5.7835 6.5818 8.0786 5.9847 5.5862 4.7681 3.97 8.4182 9.2164 7.2306 8.1041 8.1805 9.9379 10.3397 3.4025 7.0628 5.9145 5.2993 4.6745 2.8722 7.6884 8.483 8.8535 8.2674 10.8817 11.2835 10.2628 3.3085 3.5387 4.3848 4.3109 5.1587 5.3824 11.2835 10.8817 8.2218 7.3794 7.6226 2 2.559 10.3372 9.7101 9.0973 12.0001 -2.6574 -0.5658 0.4291 -1.0775 -1.105 -0.6051 -1.1119 -0.6051 -2.1535 -2.1466 0.3949 -2.6743 -2.7032 0.9296 0.3949 -0.5478 -1.1397 0.4158 -1.8711 -0.6259 -2.1607 0.8949 -0.1119 -1.0758 -1.5447 2.0143 0.951 2.5712 -3.5712 -3.5673 2.036 -0.0775 2.4975 3.5712 -0.1801 -3.0035 -2.727 -2.0311 -3.1503 -3.1472 1.3404 0.9776 0.2873 -0.0812 -0.0658 -1.6095 -1.6187 -2.2696 -2.346 -1.4726 -1.2096 -0.5198 -2.7807 1.515 -0.1167 0.5081 -0.1071 -1.3806 -1.7568 -2.1273 -1.3326 1.693 0.3673 1.0571 2.8864 -3.2632 -4.1093 -3.8791 -3.8794 -4.103 -3.2553 1.9299 2.6197 3.0403 2.7971 1.9547 -2.3453 0.0542 3.5783 4.1911 3.564 0.1233 5 6 5 6 6 5 5 5 6 5 6 5 6 7 8 9 14 18 21 24 26 28 19 35 23 25 36 41 32 1 2 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 908 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07838000000000000000000000000000000000000003060C1820000000000C00000001A00000800000F14A08002020800000200880220D2080000000020000000080100000801101200010000400004800009000388C8F08F8000000000000000C000060000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</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>R</I>,11<I>R</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-10,11-dihydroxy-1,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-2,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydro-1<I>H</I>-picene-4<I>a</I>-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFGSQOYIOKBQOW-ZSDYHTTISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.35526001 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H48O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.35526001 34 11 11 0 0 0 0 0 1 -1