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

• ChemBase编号: 203049
• 分子式: C26H30O5
• 平均质量: 422.5134
• 单一同位素质量: 422.20932406
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c(C)cccc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccccc3C)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C26H30O5/c1-18-9-6-7-12-21(18)17-30-23-15-20-11-4-3-5-13-22(27)14-8-10-19(2)31-26(29)25(20)24(28)16-23/h4,6-7,9,11-12,15-16,19,28H,3,5,8,10,13-14,17H2,1-2H3/b11-4+/t19-/m0/s1
• InChIKey: STMATFBGYDIEGY-RRPUDGLYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258959
• PubChem CID: 16400505

理论计算性质

• Acid pKa: 9.582839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.7579184
• LogD (pH = 7.4): 6.7551365
• Log P: 6.757954
• 摩尔折射率: 122.4756 cm^3
• 极化性: 46.816902 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