(3S)-14-[(2,6-dichlorophenyl)methoxy]-16-hydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 204143
• 分子式: C25H26Cl2O5
• 平均质量: 477.37694
• 单一同位素质量: 476.11572929
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c(Cl)cccc2Cl)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3c(Cl)cccc3Cl)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C25H26Cl2O5/c1-16-7-5-10-18(28)9-4-2-3-8-17-13-19(14-23(29)24(17)25(30)32-16)31-15-20-21(26)11-6-12-22(20)27/h3,6,8,11-14,16,29H,2,4-5,7,9-10,15H2,1H3/b8-3+/t16-/m0/s1
• InChIKey: ZFNFONIDJHLZIR-ICFOYXHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260053
• PubChem CID: 16401067

理论计算性质

• Acid pKa: 9.582717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.4525867
• LogD (pH = 7.4): 7.449804
• Log P: 7.452622
• 摩尔折射率: 127.044 cm^3
• 极化性: 48.831646 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 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