Name: Daun02
Rating: 5 (10 reviews)

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sdf 文件

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类似物检索

HIT ID:HIT212708490
Cas No:290304-24-4
常用名:Daun02
IUPAC:(3-nitro-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]carbamate
IUPAC:(3-nitro-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]carbamate
InChI key:BOIXMGNMIWJAEW-LCTCPDETSA-N

分子式:C41H44N2O20
分子量:884.797
氢键供体数 (HBD):9
氢键受体数 (HBA):19
LogP:1.852383
SMILES:COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)OCc6ccc(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)c(c6)[N+]([O-])=O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
SMILES:COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)OCc6ccc(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)c(c6)[N+]([O-])=O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O

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