Name: Didemnin B
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214313961
Cas No:77327-05-0
常用名:Didemnin B
别名:膜海鞘素B, NSC-325319, NSC325319, NSC 325319, Didemnin-B
别名:膜海鞘素B, NSC-325319, NSC325319, NSC 325319, Didemnin-B
IUPAC:(2R)-N-[(3S,6R,7S,10R,11S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-2-{1-[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]-N-methylformamido}-4-methylpentanamide
IUPAC:(2R)-N-[(3S,6R,7S,10R,11S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-2-{1-[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]-N-methylformamido}-4-methylpentanamide
InChI key:KYHUYMLIVQFXRI-JECZSGCXSA-N

分子式:C57H89N7O15
分子量:1112.373
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)C(OC(=O)C[C@H](O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C2=O)[C@@H](C)CC)C(C)C |@@:78|
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)C(OC(=O)C[C@H](O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C2=O)[C@@H](C)CC)C(C)C |@@:78|

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