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0.5285 -0.506 4.0275 4.9947 -0.7149 2.497 3.9978 0.4527 3.2963 1.4862 -0.4867 2.711 0.7922 -2.2052 -3.0342 -2.2774 -3.9124 -3.9804 -1.9624 1.9978 2.4978 -0.9912 2.4978 2.003 1.9909 -0.0182 1.0284 2.5191 0.9562 3.4978 1.6611 1.0114 0.6432 -0.393 0.4935 3.5105 3.9947 3.4978 0.9493 1.4972 -0.4906 2.3196 0.3862 0.9933 0.0098 2.0278 1.0712 -2.3761 -2.4831 -2.5288 -3.8753 -4.4935 -2.2549 -1.4163 -3.5041 -5.3007 -4.9281 -1.1105 -0.214 0.849 -0.833 4.6474 5.3007 2.796 3.7143 1.1718 -1.1067 2.5306 0.1901 8 8 8 8 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 23 24 25 26 27 29 29 29 30 30 32 32 33 34 34 35 35 36 37 38 39 40 40 41 42 45 49 50 51 52 53 55 39 47 38 48 2 3 28 4 5 30 32 38 34 39 33 47 41 37 48 36 50 49 45 44 46 42 51 44 52 46 53 54 55 56 54 56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C3E000000000000000000000000000000000000003468D1820000000000915400001A00000800000C14B09803300E80000600880220D208000208002420000088010688C81D373286341A827B23A5C0150FB987CAECFCCEA0000308001840004000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>.0<SUP>19,24</SUP>.0<SUP>25,34</SUP>.0<SUP>28,33</SUP>.0<SUP>32,37</SUP>]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecakis(oxidanyl)-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IQHIEHIKNWLKFB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 782.06027233 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H22O22 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 782.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 377 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 782.06027233 56 5 0 5 0 0 0 0 1 -1