Name: Rezafungin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212686763
Cas No:1396640-59-7
常用名:Rezafungin
别名:棘白菌素, SP-3025, CD101, Biafungin
IUPAC:(2-{[(3R,6R,9S,11R,15R,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-{4-[4'-(pentyloxy)-[1,1'-biphenyl]-4-yl]benzamido}-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-21-yl]oxy}ethyl)trimethylazanium
IUPAC:(2-{[(3R,6R,9S,11R,15R,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-{4-[4'-(pentyloxy)-[1,1'-biphenyl]-4-yl]benzamido}-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-21-yl]oxy}ethyl)trimethylazanium
InChI key:LNFCWEXGZIEGJW-TXSVMFMRSA-O

分子式:C63H85N8O17
分子量:1226.411
氢键供体数 (HBD):13
氢键受体数 (HBA):17
LogP:-4.9577827
SMILES:[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@]([H])(NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)c1ccc(cc1)-c1ccc(cc1)-c1ccc(OCCCCC)cc1)[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])(NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)c1ccc(cc1)-c1ccc(cc1)-c1ccc(OCCCCC)cc1)[C@@H](C)O

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