Name: JB-95
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT219648506
Cas No:1873323-60-4
常用名:JB-95
IUPAC:N-{3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-12,18,27,33,39-pentakis(3-carbamimidamidopropyl)-24,42-bis[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{3,7}]octatetracontan-9-yl]propyl}guanidine
IUPAC:N-{3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-12,18,27,33,39-pentakis(3-carbamimidamidopropyl)-24,42-bis[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{3,7}]octatetracontan-9-yl]propyl}guanidine
InChI key:InChIKey=PBWUFSKENUQBOP-XYWRYERPSA-N

分子式:C92H151N35O14
分子量:1971.451
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC2=O)[C@@H](C)CC)[C@@H](C)CC
SMILES:[H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC2=O)[C@@H](C)CC)[C@@H](C)CC

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