(3S)-14,16-bis(benzyloxy)-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 199209
• 分子式: C32H34O5
• 平均质量: 498.60936
• 单一同位素质量: 498.24062419
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccccc3)cc(c2C(=O)O[C@H](CCC1)C)OCc1ccccc1
• InChI: InChI=1S/C32H34O5/c1-24-12-11-19-28(33)18-10-4-9-17-27-20-29(35-22-25-13-5-2-6-14-25)21-30(31(27)32(34)37-24)36-23-26-15-7-3-8-16-26/h2-3,5-9,13-17,20-21,24H,4,10-12,18-19,22-23H2,1H3/b17-9+/t24-/m0/s1
• InChIKey: XVMZYHUTEMOREA-CKRLVEJWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255119
• PubChem CID: 16399357

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.4649
• LogD (pH = 7.4): 7.4649
• Log P: 7.4649
• 摩尔折射率: 146.5293 cm^3
• 极化性: 56.567608 Å^3
• 极化表面积: 61.83 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