(3S)-14-(benzoyloxy)-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl benzoate

• ChemBase编号: 189995
• 分子式: C32H30O7
• 平均质量: 526.5764
• 单一同位素质量: 526.1991533
• SMILES: C1(=O)c2c(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)cc2/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(cc(c2C(=O)O[C@H](CCC1)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C32H30O7/c1-22-12-11-19-26(33)18-10-4-9-17-25-20-27(38-30(34)23-13-5-2-6-14-23)21-28(29(25)32(36)37-22)39-31(35)24-15-7-3-8-16-24/h2-3,5-9,13-17,20-22H,4,10-12,18-19H2,1H3/b17-9+/t22-/m0/s1
• InChIKey: BJSGARCILYNHKU-IXNCKXOBSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-14-(benzoyloxy)-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl benzoate
• IUPAC传统名: (3S)-14-(benzoyloxy)-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-16-yl benzoate

登记号

• PubChem SID: 164245905
• PubChem CID: 16397406

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.654167
• LogD (pH = 7.4): 7.654167
• Log P: 7.654167
• 摩尔折射率: 147.9835 cm^3
• 极化性: 56.644417 Å^3
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 6
• 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