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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 4.4956 7.4705 3.4907 2.6853 6.966 6.3224 3.368 2.4645 4.2122 2.348 5.909 5.6 5.1 5.0521 4.291 6.0421 4.6 6.4735 4.234 4.0665 4.3305 3.6765 5.966 5.4987 4.234 3.4592 5.966 4.9109 5.1 3.8843 6.876 5.2955 5.084 3.3454 6.8841 4.7272 5.982 3.7625 7.752 5.141 6.7326 6.3652 3.4826 6.6793 3.9834 6.8233 4.7477 7.8212 7.4094 5.9118 2.831 2.1012 5.9796 3.4081 4.205 2 8.0599 8.2901 7.4441 4.5766 5.3976 5.7054 -1.2475 -0.0403 -0.6777 0.0543 1.7859 -2.5732 3.2859 -1.7181 4.8173 -3.4922 0.6981 -0.253 1.2859 -1.0771 0.6981 -1.0115 -0.253 -0.118 1.7859 -0.9873 -0.1348 -0.0777 1.7859 -2.0062 2.7859 -1.8204 2.7859 -2.853 3.2859 -2.7595 3.2927 -3.7422 4.3274 -3.5646 4.3343 -4.5269 4.8551 -4.439 4.831 -5.4373 0.9086 -0.623 0.9607 -1.5742 -0.3178 -0.6299 -1.8139 -0.5516 2.9765 -3.8099 2.9759 -2.2205 5.4751 -4.9478 5.4373 -4.0053 4.2928 5.1389 5.3691 -5.6938 -6.0017 -5.1808 5 5 5 5 5 6 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 14 15 16 17 18 27 27 28 28 29 30 31 32 33 34 35 36 41 42 23 24 43 44 1 2 29 31 30 32 33 34 35 36 37 38 37 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C000000000000000000000000000001830000003060C1820000180000814000001A00000800000F14A098023206800002008802A05200000200002420000088010608C808373682151280710025E011089987CBEEF4EFC000030000180000800006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyl-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,2<I>S</I>,13<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>S</I>)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.0<SUP>2,11</SUP>.0<SUP>2,15</SUP>.0<SUP>4,9</SUP>.0<SUP>13,17</SUP>.0<SUP>17,26</SUP>.0<SUP>19,24</SUP>]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,13R,15R,16R,17S)-6,21-dimethyl-8,10,14,23,25,28-hexakis(oxidanyl)octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyl-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23?,24?,29+,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QFDPVUTXKUGISP-MXPSAXPWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.12129689 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H22O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C([C@H]5[C@]3(C2=O)[C@@H]6C([C@H]5[C@@]47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 190 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.12129689 40 8 6 2 0 0 0 0 1 -1