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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 8.1131 8.3223 9.9928 8.5554 5.2745 7.1175 8.1776 11.574 9.6884 6.1239 4.9149 2.5695 11.2343 5.634 9.9147 12.3905 12.3425 13.2153 12.7369 5.4538 4.6026 2.6159 5.9622 7.0984 9.7388 6.1264 9.1053 4.1261 2.7559 7.4563 8.3223 7.4563 6.7193 9.1884 7.7341 7.1244 8.8292 10.2299 5.6912 6.9098 9.1884 10.6356 5.0768 6.5295 10.636 4.0033 6.0713 5.4988 4.2036 3.5637 10.3849 9.5804 11.4041 5.1802 11.569 3.8067 11.092 12.2515 6.3742 12.0155 4.4031 2.8133 7.0432 4.0062 2.4164 5.396 6.7339 3.0128 5.0868 5.7557 8.0586 7.4187 8.7614 8.4392 5.4489 4.0646 4.4316 3.7349 6.8896 6.8422 8.2452 7.4856 6.7887 3.4022 4.0502 6.6238 4.5744 3.3143 4.6277 4.8989 11.0975 10.9512 6.6764 5.1697 2.2036 5.019 2.4436 11.7108 12.9514 1.8005 13.6573 12.5887 8.2435 4.3565 3.6552 2 7.5078 10.1553 5.9415 9.7123 3.5201 2.3429 -3.8342 -0.8624 -3.9024 0.2377 -1.9114 1.1687 -4.5309 -2.7767 -0.4964 -1.353 -5.4971 -2.5438 -4.7476 0.9905 1.1663 -2.215 -3.4165 -1.2317 0.6614 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Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 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 00000371F07C3E000000000000000000000000000001200000003468C1830000000048915400001A00000800000D54A09802300E80000600880220D208020208002420000888014688C81D373686351E827921A5E0150FB987CBECFCCEA0000308001840004000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0<SUP>2,7</SUP>]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0<SUP>1,16</SUP>.0<SUP>5,28</SUP>.0<SUP>6,11</SUP>.0<SUP>17,26</SUP>.0<SUP>18,23</SUP>]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 20-[3,4-bis(oxidanyl)phenyl]-14-[3,4,5,11,17,18,19-heptakis(oxidanyl)-8,14-bis(oxidanylidene)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexakis(oxidanyl)-2,12,29-tris(oxidanylidene)-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-diketo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-triketo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MMIYRWRTSJNIBU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1086.11857504 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C49H34O29 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1086.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4(O3)C(=O)OC7(C(=O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4(O3)C(=O)OC7(C(=O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 491 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1086.11857504 78 9 0 9 0 0 0 0 1 -1