(1S,2R,10S,11S,14S,15S)-14-(4-hydroxybenzoyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid

• ChemBase编号: 5846
• 分子式: C27H32O4
• 平均质量: 420.54058
• 单一同位素质量: 420.2300595
• SMILES: C1CC(=CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)c1ccc(cc1)O)C)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=C2)C(=O)O
• InChI: InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1
• InChIKey: RPNNXCYIESWDSC-JRZBRKEGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15S)-14-(4-hydroxybenzoyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid
• IUPAC传统名: (1S,2R,10S,11S,14S,15S)-14-(4-hydroxybenzoyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid
• 别名: (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid

登记号

• PubChem SID: 99444691; 160969273
• PubChem CID: 9845059

理论计算性质

JChem

• Acid pKa: 4.5790687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.191105
• LogD (pH = 7.4): 2.264046
• Log P: 5.162257
• 摩尔折射率: 121.4499 cm^3
• 极化性: 46.76832 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.2
• LOG S: -5.2
• 溶解度: 2.64e-03 g/l

详细说明

DrugBank - DB08220

Drug information: experimental