Name: Cyclic somatostatin Acetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212659671
Cas No:54472-66-1
常用名:Cyclic somatostatin Acetate
别名:SRIF-14, Somatostatin-14, Somatostatin (sheep), monoacetate (salt), monoacetate (salt), Cyclic somatostatin Acetate(38916-34-6 free base)
别名:SRIF-14, Somatostatin-14, Somatostatin (sheep), monoacetate (salt), monoacetate (salt), Cyclic somatostatin Acetate(38916-34-6 free base)
IUPAC:(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-2-aminopropanamido]acetamido}-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid; acetic acid
IUPAC:(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-2-aminopropanamido]acetamido}-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid; acetic acid
InChI key:GFYNCDIZASLOMM-HMAILDBGSA-N

分子式:C78H108N18O21S2
分子量:1697.95
氢键供体数 (HBD):22
氢键受体数 (HBA):22
LogP:-8.234492
SMILES:CC(O)=O.C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O
SMILES:CC(O)=O.C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O

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