4-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid

• ChemBase编号: 6226
• 分子式: C23H32O5
• 平均质量: 388.49718
• 单一同位素质量: 388.22497412
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1
• InChIKey: CJQNBXFUHQZFOE-VYAQIDIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid
• 别名: TESTOSTERONE HEMISUCCINATE

登记号

• PubChem SID: 160969651; 99445090
• PubChem CID: 119202

理论计算性质

JChem

• Acid pKa: 4.310468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.41666
• LogD (pH = 7.4): 0.6760644
• Log P: 3.6314116
• 摩尔折射率: 104.4746 cm^3
• 极化性: 41.30626 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.41
• LOG S: -4.66
• 溶解度: 8.44e-03 g/l

详细说明

DrugBank - DB08619

Drug information: experimental