N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-{2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenoxy}-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 219720
• 分子式: C30H29NO7
• 平均质量: 515.55376
• 单一同位素质量: 515.19440227
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1c(/C=C/C(=O)c2ccccc2)cccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1)Oc1ccccc1/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C30H29NO7/c1-19(32)31-26-27(34)28-25(18-35-29(38-28)22-13-6-3-7-14-22)37-30(26)36-24-15-9-8-12-21(24)16-17-23(33)20-10-4-2-5-11-20/h2-17,25-30,34H,18H2,1H3,(H,31,32)/b17-16+/t25-,26-,27-,28-,29?,30-/m1/s1
• InChIKey: LCMHOYGXUSEPPY-KWMPAVLGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-{2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenoxy}-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-{2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenoxy}-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164275630
• PubChem CID: 16409613

理论计算性质

• Acid pKa: 12.187108
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.1957355
• LogD (pH = 7.4): 4.1957297
• Log P: 4.195736
• 摩尔折射率: 138.9872 cm^3
• 极化性: 54.62453 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 7
• 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