Name: Pneumocandin B0
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212039075
Cas No:135575-42-7
常用名:Pneumocandin B0
别名:纽莫康定B0, L-688786
IUPAC:(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide
IUPAC:(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide
InChI key:DQXPFAADCTZLNL-FXDJFZINSA-N

分子式:C50H80N8O17
分子量:1065.229
氢键供体数 (HBD):15
氢键受体数 (HBA):17
LogP:-3.9798875
SMILES:[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC(N)=O)NC(=O)CCCCCCCC[C@@H](C)C[C@@H](C)CC)[C@@H](C)O
SMILES:[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC(N)=O)NC(=O)CCCCCCCC[C@@H](C)C[C@@H](C)CC)[C@@H](C)O

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