Name: Ala0-Actagardine
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT219600878
Cas No:223465-14-3
常用名:Ala0-Actagardine
IUPAC:(1R,4S,5S,8S,11S,12S,15R,21S,22S,25R,28S,33S,36S,41S,44S)-11-[(3R,9S,15S,18S)-18-[(2S)-2-aminopropanamido]-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-33,44-bis[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-(propan-2-yl)-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
IUPAC:(1R,4S,5S,8S,11S,12S,15R,21S,22S,25R,28S,33S,36S,41S,44S)-11-[(3R,9S,15S,18S)-18-[(2S)-2-aminopropanamido]-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-33,44-bis[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-(propan-2-yl)-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
InChI key:CVPCASSPBZQNJQ-HLJZMQEPSA-N

分子式:C84H129N21O25S4
分子量:1961.32
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CS[C@@H](C)[C@@H](NC(=O)[C@@H]3CSC[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NC(C(C)C)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])([C@H](C)SC[C@]3([H])NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@]([H])(NC(=O)CNC1=O)[C@H](C)S(=O)C[C@H](NC(=O)[C@H](C)NC3=O)C(O)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N2
SMILES:[H][C@]12CS[C@@H](C)[C@@H](NC(=O)[C@@H]3CSC[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NC(C(C)C)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])([C@H](C)SC[C@]3([H])NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@]([H])(NC(=O)CNC1=O)[C@H](C)S(=O)C[C@H](NC(=O)[C@H](C)NC3=O)C(O)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N2

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