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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 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 2 12 15 16 1 1 12 11 20 13 48 2 1 13 3 14 12 49 2 1 14 4 17 13 23 2 1 15 11 17 21 50 1 1 16 11 19 24 51 1 1 18 2 4 3 26 2 1 19 5 16 22 27 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 86 4.9417 7.8285 6.9162 6.6121 9.0718 9.8849 6.84 5.1273 2.7818 3.0799 8.7509 7.8386 7.3824 7.8386 9.207 9.3197 8.7509 5.9836 9.1167 7.2698 10.207 8.2948 7.6821 10.2283 7.4728 5.0325 9.8998 10.5869 8.4592 6.691 6.7485 4.2894 11.5618 4.4973 3.3383 3.7542 2.5952 6.0582 2.8031 6.2072 5.4254 4.4945 5.5744 3.7127 4.7926 3.8618 2 8.2636 7.1496 9.517 9.6538 8.6432 9.3335 6.6653 10.207 10.827 10.207 8.6813 7.9082 10.5463 5.3236 4.544 8.5215 8.069 8.941 8.8494 6.1033 6.3944 6.2667 6.6515 11.6998 12.1663 11.4238 5.087 3.2094 3.8831 2.0055 2.3424 6.795 6.5038 4.4021 6.1516 3.1723 2.3866 1.5153 1.6134 5.6246 -1.764 -2.5547 -3.6089 0.1743 0.6431 0.7876 1.0458 2.9162 4.8939 -2.4274 -2.4274 -3.2175 -4.0075 -3.2175 -1.7141 -4.0075 -2.5547 -0.8247 -1.7141 -3.2175 -0.4289 -4.9952 -1.7959 -0.8247 -2.2457 -0.3568 -0.957 -5.6246 -0.2012 -5.3535 -2.9148 -0.7345 -3.8929 -2.6058 -4.5621 -3.2749 1.4111 -4.253 2.3999 3.0234 2.6581 4.0122 3.2816 4.6358 4.2704 3.5397 -3.1635 -4.035 -2.6805 -2.4957 -4.6181 -4.2196 -1.8521 -3.8375 -3.2175 -2.5975 0.0558 0.0558 -2.3282 -1.6982 -1.8639 0.4599 -6.1064 -6.0148 -5.1428 -0.0038 -0.7457 -4.9633 -5.9659 -1.339 -0.5966 -0.1301 -4.0845 -1.9993 -5.1685 -3.0833 -4.6679 2.2025 2.9444 2.045 4.2388 5.507 4.0245 3.9263 3.055 6 5 5 5 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 14 15 16 18 19 32 32 34 35 36 37 41 41 42 43 44 45 2 48 49 23 21 51 26 5 34 35 36 37 39 39 42 43 44 45 46 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000002000000000000000000000001220000003460C1000488000000814000001A00200800000D54A29802320E800006008802A0D208020208002020000888014688C81D263286351AA2702325C0110FB987CAECFCCEA000010000004000C200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-iodo-5-methoxy-phenyl)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-hydroxy-3-iodo-5-methoxyphenyl)acetic acid [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-15-(1-methylethenyl)-5-oxo-13-(phenylmethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>,2<I>R</I>,6<I>R</I>,10<I>S</I>,11<I>R</I>,13<I>S</I>,15<I>R</I>,17<I>R</I>)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.0<SUP>1,10</SUP>.0<SUP>2,6</SUP>.0<SUP>11,15</SUP>]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-iodo-5-methoxyphenyl)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-iodo-5-methoxyphenyl)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,6R,10S,11R,13S,15R,17R)-4,17-dimethyl-6-oxidanyl-5-oxidanylidene-13-(phenylmethyl)-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-iodanyl-5-methoxy-4-oxidanyl-phenyl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-hydroxy-3-iodo-5-methoxy-phenyl)acetic acid [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-15-isopropenyl-5-keto-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36-,37-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZUJORCXGLGWDV-DZBJMWFRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.16388 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H39IO9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C(=C6)I)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C(=C6)I)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.16388 47 8 8 0 0 0 0 0 1 -1