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

• ChemBase编号: 188570
• 分子式: C34H35NO11
• 平均质量: 633.6418
• 单一同位素质量: 633.22101095
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1OC(=O)Cc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CC(=O)OC[C@H]1OC(OC(=O)Cc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H35NO11/c1-21(36)41-20-28-31(43-22(2)37)32(44-23(3)38)30(34(45-28)46-29(39)18-24-10-6-4-7-11-24)35-33(40)26-14-16-27(17-15-26)42-19-25-12-8-5-9-13-25/h4-17,28,30-32,34H,18-20H2,1-3H3,(H,35,40)/t28-,30-,31-,32-,34?/m1/s1
• InChIKey: IGGWFPXBYOKOBE-LYCXQCDLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244480
• PubChem CID: 16397138

理论计算性质

• Acid pKa: 15.045296
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.799243
• LogD (pH = 7.4): 3.7992432
• Log P: 3.7992435
• 摩尔折射率: 160.0989 cm^3
• 极化性: 63.769623 Å^3
• 极化表面积: 152.76 Å^2
• 可自由旋转的化学键: 16
• 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