4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid

• ChemBase编号: 6121
• 分子式: C25H38O5
• 平均质量: 418.56622
• 单一同位素质量: 418.27192432
• SMILES: C1C[C@H](OC(=O)CCC(=O)O)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)CCC(=O)O
• InChI: InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
• InChIKey: UVTGFMKBPVLATL-DSOJQRAMSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid
• 别名: 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE

登记号

• PubChem SID: 99444981; 160969546
• PubChem CID: 5289324

理论计算性质

JChem

• Acid pKa: 4.110753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8494415
• LogD (pH = 7.4): 1.1607773
• Log P: 4.252926
• 摩尔折射率: 112.9515 cm^3
• 极化性: 45.22449 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.37
• LOG S: -5.38
• 溶解度: 1.75e-03 g/l

详细说明

DrugBank - DB08510

Drug information: experimental