Mal-Gly-PAB-Exatecan-D-glucuronic acid

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sdf 文件

结构编辑

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HIT ID:HIT218832714
Cas No:
常用名:Mal-Gly-PAB-Exatecan-D-glucuronic acid
常用名:Mal-Gly-PAB-Exatecan-D-glucuronic acid
IUPAC:6-(2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]acetamido}-4-{[({10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl}carbamoyl)oxy]methyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:6-(2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]acetamido}-4-{[({10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl}carbamoyl)oxy]methyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:UNHOOUVLRYPIIK-UHFFFAOYSA-N

分子式:C47H45FN6O17
分子量:984.9
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCC1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CCC(NC(=O)OCc6ccc(OC7OC(C(O)C(O)C7O)C(O)=O)c(NC(=O)CNC(=O)CCN7C(=O)C=CC7=O)c6)c(c3Cn1c2=O)c45
SMILES:CCC1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CCC(NC(=O)OCc6ccc(OC7OC(C(O)C(O)C7O)C(O)=O)c(NC(=O)CNC(=O)CCN7C(=O)C=CC7=O)c6)c(c3Cn1c2=O)c45

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