(3R)-16-hydroxy-3-methyl-14-(2-oxo-2-phenylethoxy)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 186186
• 分子式: C26H28O6
• 平均质量: 436.49692
• 单一同位素质量: 436.18858862
• SMILES: C1(=O)c2c(cc(cc2O)OCC(=O)c2ccccc2)/C=C/CCCC(=O)CCC[C@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCC(=O)c3ccccc3)cc(c2C(=O)O[C@@H](CCC1)C)O
• InChI: InChI=1S/C26H28O6/c1-18-9-8-14-21(27)13-7-3-6-12-20-15-22(16-23(28)25(20)26(30)32-18)31-17-24(29)19-10-4-2-5-11-19/h2,4-6,10-12,15-16,18,28H,3,7-9,13-14,17H2,1H3/b12-6+/t18-/m1/s1
• InChIKey: ALQNIJCGTCZRDM-NORHQAJESA-N

名称和登记号

名称

• IUPAC标准名: (3R)-16-hydroxy-3-methyl-14-(2-oxo-2-phenylethoxy)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC传统名: (3R)-16-hydroxy-3-methyl-14-(2-oxo-2-phenylethoxy)-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

登记号

• PubChem SID: 164242096
• PubChem CID: 16396503

理论计算性质

• Acid pKa: 9.578386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.752246
• LogD (pH = 7.4): 5.7494354
• Log P: 5.752282
• 摩尔折射率: 122.7235 cm^3
• 极化性: 46.95422 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 4
• 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