Talaporfin free acid
HIT212718392
sdf文件结构编辑类似物检索
HIT ID: HIT212718392
Cas No: 110230-98-3
分子式: C38H41N5O9
分子量: 711.772
常用名: Talaporfin free acid
氢键受体数 (HBA): 11
氢键供体数 (HBD): 7
LogP: 2.8099043
IUPAC: (2S)-2-{2-[(4S,5S)-20-carboxy-4-(2-carboxyethyl)-10-ethenyl-15-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-2-yl]acetamido}butanedioic acid
IUPAC: (2S)-2-{2-[(4S,5S)-20-carboxy-4-(2-carboxyethyl)-10-ethenyl-15-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-2-yl]acetamido}butanedioic acid
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c(CC(=O)N[C@@H](CC(O)=O)C(O)=O)c4[nH]c(cc1n2)c(C)c4C(O)=O)c(C)c3C=C
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c(CC(=O)N[C@@H](CC(O)=O)C(O)=O)c4[nH]c(cc1n2)c(C)c4C(O)=O)c(C)c3C=C
InChI key: VSEIDZLLWQQJGK-WSUYNKMOSA-N
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