4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid

• ChemBase编号: 131475
• 分子式: C37H66N4O12
• 平均质量: 758.93954
• 单一同位素质量: 758.46772357
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(C=O)NC(=O)C)OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(NC(=O)C)C=O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)C)C)O)O
• InChI: InChI=1S/C37H66N4O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(47)52-24-30(44)33(48)34(29(23-42)40-27(4)43)53-26(3)37(51)39-25(2)36(50)41-28(35(38)49)21-22-31(45)46/h23,25-26,28-30,33-34,44,48H,5-22,24H2,1-4H3,(H2,38,49)(H,39,51)(H,40,43)(H,41,50)(H,45,46)
• InChIKey: IQNQAWNXMSAMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid
• IUPAC传统名: 4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid
• 别名: N-Acetylmuramyl-6-O-stearoyl-L-alanyl-D-isoglutamine

登记号

• CAS号: 60398-08-5
• MDL号: MFCD00134835
• PubChem SID: 162225753
• PubChem CID: 4466131

理论计算性质

• Acid pKa: 4.0531354
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): 0.95199895
• LogD (pH = 7.4): -0.717316
• Log P: 2.4105382
• 摩尔折射率: 193.7774 cm^3
• 极化性: 77.18313 Å^3
• 极化表面积: 260.75 Å^2
• 可自由旋转的化学键: 34
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C