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94 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07F3C000000000000000000000018300001830408103C78C1830608160000B15400001E00000000000E08E1980633C8C3000400880224D24800820000210200088801086C88882636C8F1998630086DE003C8E82798D8F38FC8000200001200009000040000240001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C87H26N2O8/c1-3-94-78(90)86-80(92)96-13-16-5-7-20-18(9-16)11-88-15-89(20)12-19-10-17(6-8-21(19)88)14-97-81(93)87(79(91)95-4-2)83-71-55-39-27-25-23-22-24-26-28-35-45-33(24)43(31(23)39)59(71)61(45)73-63-47(35)36-40(28)56-54-38(26)30(22)42-32(25)44-34-29(27)41-37-46(34)62-66-50-49(37)65(75(83)57(41)55)69-53(50)52-51(67(63)77(69)85(73,83)87)48(36)64-68(52)76(66)84(86)72(62)60(44)58(42)70(54)82(84,86)74(56)64/h5-10H,3-4,11-15H2,1-2H3/t82?,83?,84?,85?,86-,87+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FHSHQYXPDDAQPW-UQZGPAHZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 18 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1226.16891579 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C87H26N2O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1227.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C12C(=O)OCC3=CC4=C(C=C3)N5CC6=C(C=CC(=C6)COC(=O)C7(C89C73C6=C7C%10=C%11C%12=C%13C%14=C%10C%10=C6C6=C3C3=C%15C%16=C%17C3=C8C3=C8C%17=C%17C%18=C8C8=C%19C(=C%12C%12=C%13C%13=C%20C%14=C%10C%10=C6C%15=C6C%10=C%20C11C%13=C%10C%12=C%19C%18=C%10C%10=C%17C%16=C6C12%10)C1=C8C3=C9C7=C1%11)C(=O)OCC)N(C4)C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)[C@@]12C(=O)OCC3=CC4=C(C=C3)N5CC6=C(C=CC(=C6)COC(=O)[C@]7(C89C73C6=C7C%10=C%11C%12=C%13C%14=C%10C%10=C6C6=C3C3=C%15C%16=C%17C3=C8C3=C8C%17=C%17C%18=C8C8=C%19C(=C%12C%12=C%13C%13=C%20C%14=C%10C%10=C6C%15=C6C%10=C%20C11C%13=C%10C%12=C%19C%18=C%10C%10=C%17C%16=C6C21%10)C1=C8C3=C9C7=C1%11)C(=O)OCC)N(C4)C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1226.16891579 97 6 2 4 0 0 0 0 1 -1