6-O-Stearoyl-N-acetylmuramyl-alpha-aminobutyryl-isoglutamine

HCID 124891CAS 92627-93-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)C(O)C(OC(C)C(=O)NC(CC)C(=O)NC(CCC(=O)O)C(N)=O)C(C=O)NC(C)=O
InChIKey: YWWQYTGXTSEFAF-SOSLZQGDSA-N
分子式: C38H68N4O12
平均分子量: 773 g/mol

概要

lipophilic muramyl dipeptide analog; RN given refers to (L-aminobutyryl-D-isoglutamine)-isomer

名称と識別子

優先名称: 6-O-Stearoyl-N-acetylmuramyl-alpha-aminobutyryl-isoglutamine
IUPAC: 4-[2-[2-(2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl)oxypropanoylamino]butanoylamino]-5-amino-5-oxopentanoic acid
英語名: 6-O-stearoyl-N-acetylmuramyl-alpha-aminobutyryl-isoglutamine
分子量: 0

名称と別名

Samabig6-O-Stearoyl-N-acetylmuramyl-alpha-aminobutyryl-isoglutamine92627-93-5RefChem:1051764-[2-[2-(2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl)oxypropanoylamino]butanoylamino]-5-amino-5-oxopentanoic acidDTXSID80919045*Resorcinol Impurity 5(benzene-1,3-disulfonic acid)D-alpha-Glutamine, N-(N-acetyl-6-O-(1-oxooctadecyl)muramoyl)-L-alpha-aminobutyryl-3-O-[1-({1-[(4-Carboxy-1-hydroxy-1-iminobutan-2-yl)imino]-1-hydroxybutan-2-yl}imino)-1-hydroxypropan-2-yl]-2-deoxy-2-[(1-hydroxyethylidene)amino]-6-O-octadecanoylhexose

データベース識別子

CAS: 92627-93-5
PubChem CID: 124891
DTXSID: DTXSID80919045

物性

構造計算による物性

XLogP: 4.9
極性表面積: 261 Å²
水素結合供与体数: 7
水素結合受容体数: 12
回転可能結合数: 35
重原子数: 54
形式電荷: 0
複雑度: 1,120