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

• ChemBase编号: 207069
• 分子式: C29H30O5
• 平均质量: 458.5455
• 单一同位素质量: 458.20932406
• SMILES: C1(=O)c2c(cc(cc2O)OCc2cc3c(cc2)cccc3)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccc4c(c3)cccc4)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C29H30O5/c1-20-8-7-13-25(30)12-4-2-3-11-24-17-26(18-27(31)28(24)29(32)34-20)33-19-21-14-15-22-9-5-6-10-23(22)16-21/h3,5-6,9-11,14-18,20,31H,2,4,7-8,12-13,19H2,1H3/b11-3+/t20-/m0/s1
• InChIKey: HGXOCQPCCRQXJJ-ISAWABDASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-16-hydroxy-3-methyl-14-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

登记号

• PubChem SID: 164262979
• PubChem CID: 16401755

理论计算性质

• Acid pKa: 9.582851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.233974
• LogD (pH = 7.4): 7.231192
• Log P: 7.2340097
• 摩尔折射率: 133.8846 cm^3
• 极化性: 52.573265 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