[(2S,3S,4R,5S)-3,4,5-tris(acetyloxy)-6-{4-[(2-hydroxyethyl)carbamoyl]-2-methoxyphenoxy}oxan-2-yl]methyl acetate

• ChemBase编号: 184966
• 分子式: C24H31NO13
• 平均质量: 541.50184
• 单一同位素质量: 541.17954006
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H](OC1Oc1c(cc(C(=O)NCCO)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OCCNC(=O)c1ccc(c(c1)OC)OC1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H31NO13/c1-12(27)33-11-19-20(34-13(2)28)21(35-14(3)29)22(36-15(4)30)24(38-19)37-17-7-6-16(10-18(17)32-5)23(31)25-8-9-26/h6-7,10,19-22,24,26H,8-9,11H2,1-5H3,(H,25,31)/t19-,20-,21+,22-,24?/m0/s1
• InChIKey: SPVLXWFPCXUMOB-VDPKEQMDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3S,4R,5S)-3,4,5-tris(acetyloxy)-6-{4-[(2-hydroxyethyl)carbamoyl]-2-methoxyphenoxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2S,3S,4R,5S)-3,4,5-tris(acetyloxy)-6-{4-[(2-hydroxyethyl)carbamoyl]-2-methoxyphenoxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164240876
• PubChem CID: 16396139

理论计算性质

• Acid pKa: 14.569813
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.607343
• LogD (pH = 7.4): -0.6073429
• Log P: -0.6073429
• 摩尔折射率: 123.5199 cm^3
• 极化性: 49.854504 Å^3
• 极化表面积: 182.22 Å^2
• 可自由旋转的化学键: 15
• 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