14-(2-chloroacetyl)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one; propanoic acid

• ChemBase编号: 220443
• 分子式: C25H34ClFO6
• 平均质量: 484.9852632
• 单一同位素质量: 484.20279471
• SMILES: C12(C(C3C(C4(C(=CC(=O)C=C4)CC3)C)(C(C2)O)F)CC(C1(C(=O)CCl)O)C)C.C(=O)(O)CC
• Canonical SMILES: ClCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F.CCC(=O)O
• InChI: InChI=1S/C22H28ClFO4.C3H6O2/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23;1-2-3(4)5/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3;2H2,1H3,(H,4,5)
• InChIKey: FPXBMRAKWIBTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-chloroacetyl)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one; propanoic acid
• IUPAC传统名: clobetasol; propanoic acid

登记号

• PubChem SID: 164276353
• PubChem CID: 52994258

理论计算性质

• Acid pKa: 12.468411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0361614
• LogD (pH = 7.4): 3.0361578
• Log P: 3.0361614
• 摩尔折射率: 105.5439 cm^3
• 极化性: 40.834015 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: true

分子性质

产品相关信息

• 成盐信息: Propionate
• 分类: Derivatives & analogs of Natural Compounds