[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase编号: 188786
• 分子式: C27H31NO11
• 平均质量: 545.53514
• 单一同位素质量: 545.18971082
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2oc(=O)c3c(c2cc1)CCCC3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCCC2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C27H31NO11/c1-13(29)28-23-25(36-16(4)32)24(35-15(3)31)22(12-34-14(2)30)39-27(23)37-17-9-10-19-18-7-5-6-8-20(18)26(33)38-21(19)11-17/h9-11,22-25,27H,5-8,12H2,1-4H3,(H,28,29)/t22-,23-,24-,25-,27-/m1/s1
• InChIKey: KFBDAOUCKDPYAP-CXTGUETESA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164244696
• PubChem CID: 16397189

理论计算性质

• Acid pKa: 11.93026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3674234
• LogD (pH = 7.4): 1.3674124
• Log P: 1.3674238
• 摩尔折射率: 130.2686 cm^3
• 极化性: 52.4793 Å^3
• 极化表面积: 152.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds