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66 67 68 68 69 69 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1720 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000000000000000000000000000001224480003060C183060000004891F400001A00000800000D14A098023006C00006408802A05200020208002420000888014688C80D273286351A827923A5C0150BB987CAECFCCEA1000308001840004200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e]benzofuran-2-yl]-2-hydroxy-phenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e]benzofuran-2-yl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,8<I>S</I>,9<I>R</I>,16<I>S</I>)-9-[5-[(7<I>S</I>,8<I>S</I>)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0<SUP>2,7</SUP>.0<SUP>14,17</SUP>]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8S,9R,16S)-9-[5-[(7S,8S)-8-[3,5-bis(oxidanyl)phenyl]-7-(4-hydroxyphenyl)-4-oxidanyl-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-oxidanyl-phenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e]benzofuran-2-yl]-2-hydroxy-phenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C56H40O13/c57-30-8-1-25(2-9-30)47-49(38-20-36(63)22-45-51(38)53(39-19-35(62)21-42(65)50(39)47)55(68-45)27-5-12-32(59)13-6-27)37-17-28(7-14-41(37)64)44-23-40-52-46(24-43(66)56(40)67-44)69-54(26-3-10-31(58)11-4-26)48(52)29-15-33(60)18-34(61)16-29/h1-24,47-49,53-55,57-66H/t47-,48+,49+,53+,54-,55-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYCWATKXJOSHQR-KPXHRNBCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 920.24689133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C56H40O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 920.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C8=CC9=C(O8)C(=CC1=C9C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C8=CC9=C(O8)C(=CC1=C9[C@@H]([C@H](O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 234 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 920.24689133 69 6 6 0 0 0 0 0 1 -1