Pneumocandin C0
HIT219136852
sdf文件结构编辑类似物检索
HIT ID: HIT219136852
Cas No: 144074-96-4
分子式: C50H80N8O17
分子量: 1065.229
常用名: Pneumocandin C0
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,26R)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-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: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,26R)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-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
SMILES: [H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@]1([H])C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC2=O)NC(=O)CCCCCCCCC(C)CC(C)CC)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC(N)=O
SMILES: [H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@]1([H])C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC2=O)NC(=O)CCCCCCCCC(C)CC(C)CC)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC(N)=O
InChI key: IPMHTGKXJQHTQV-URWDLIGLSA-N
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