N-(Iodoacetamido)-Doxorubicin
HIT212668082
sdf文件结构编辑类似物检索
HIT ID: HIT212668082
Cas No: 114390-30-6
分子式: C29H30INO12
分子量: 711.458
常用名: N-(Iodoacetamido)-Doxorubicin
氢键受体数 (HBA): 12
氢键供体数 (HBD): 6
LogP: 2.2685807
IUPAC: N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]-2-iodoacetamide
IUPAC: N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]-2-iodoacetamide
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)CI)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)CI)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
InChI key: SAGBOHNSGVDWII-MUTSDZRXSA-N
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