(2R,3S)-N-({[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-(hexadec-3-en-1-yl)-2-hydroxytetracosanamide

• ChemBase编号: 153318
• 分子式: C53H101NO13
• 平均质量: 960.36794
• 单一同位素质量: 959.7272923
• SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](CC/C=C/CCCCCCCCCCCC)[C@H](C(=O)NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](C(=O)NCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C53H101NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)44(57)51(63)54-40-64-52-49(62)47(60)50(43(39-56)66-52)67-53-48(61)46(59)45(58)42(38-55)65-53/h30,32,41-50,52-53,55-62H,3-29,31,33-40H2,1-2H3,(H,54,63)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-,52-,53+/m1/s1
• InChIKey: DAMLYUHJAAMPKB-QYGOQDOTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-N-({[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-(hexadec-3-en-1-yl)-2-hydroxytetracosanamide
• IUPAC传统名: (2R,3S)-N-({[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-(hexadec-3-en-1-yl)-2-hydroxytetracosanamide
• 别名: CDH; Ceramide β-lactoside; Ceramide dihexoside; Ceramide-β-D-lactoside; Lactocerebrosides from bovine brain

登记号

• CAS号: 4682-48-8
• MDL号: MFCD00133445
• PubChem SID: 24892591; 162247457
• PubChem CID: 16219109

理论计算性质

• Acid pKa: 11.556998
• 质子受体: 13
• 质子供体: 9
• LogD (pH = 5.5): 10.908708
• LogD (pH = 7.4): 10.90868
• Log P: 10.908709
• 摩尔折射率: 262.6343 cm^3
• 极化性: 105.6111 Å^3
• 极化表面积: 227.86 Å^2
• 可自由旋转的化学键: 43
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: FK1000000
• 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

产品相关信息

• 纯度: ~95%