[(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-pentadecanamido-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate

• ChemBase编号: 188377
• 分子式: C35H53NO10
• 平均质量: 647.79602
• 单一同位素质量: 647.3669469
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1OC(=O)Cc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)CCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)N[C@H]1C(OC(=O)Cc2ccccc2)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C35H53NO10/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-30(40)36-32-34(44-27(4)39)33(43-26(3)38)29(24-42-25(2)37)45-35(32)46-31(41)23-28-20-17-16-18-21-28/h16-18,20-21,29,32-35H,5-15,19,22-24H2,1-4H3,(H,36,40)/t29-,32-,33-,34-,35?/m1/s1
• InChIKey: FFEGNNNGNHNNQF-JHXWWBBRSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-pentadecanamido-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-pentadecanamido-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164244287
• PubChem CID: 16397064

理论计算性质

• Acid pKa: 12.440011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.4136257
• LogD (pH = 7.4): 6.4136233
• Log P: 6.4136267
• 摩尔折射率: 168.1915 cm^3
• 极化性: 68.030785 Å^3
• 极化表面积: 143.53 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds