HIT ID: HIT212712027
Cas No: 96955-97-4;1622253-00-2
分子式: C44H38N6O12
分子量: 842.818
常用名: Albicidin
氢键受体数 (HBA): 13
氢键供体数 (HBD): 9
LogP: 5.2027555
IUPAC: 4-(4-{4-[(2S)-3-cyano-2-({4-[(2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxybenzamido)-2-hydroxy-3-methoxybenzoic acid
IUPAC: 4-(4-{4-[(2S)-3-cyano-2-({4-[(2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxybenzamido)-2-hydroxy-3-methoxybenzoic acid
SMILES: COc1c(O)c(ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H](CC#N)NC(=O)c3ccc(NC(=O)C(\C)=C\c4ccc(O)cc4)cc3)cc2)c(OC)c1O)C(O)=O
SMILES: COc1c(O)c(ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H](CC#N)NC(=O)c3ccc(NC(=O)C(\C)=C\c4ccc(O)cc4)cc3)cc2)c(OC)c1O)C(O)=O
InChI key: NZSWNNDHPOTJNH-VEJILBAHSA-N
