(1R,2S,10S,11S,15S,17S)-14-(2-chloroacetyl)-1-fluoro-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-5-one

• ChemBase编号: 157616
• 分子式: C22H26ClFO3
• 平均质量: 392.8914432
• 单一同位素质量: 392.15545059
• SMILES: CC1=C([C@]2(C[C@@H]([C@]3([C@H]([C@@H]2C1)CCC1=CC(=O)C=C[C@]31C)F)O)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)C1=C(C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C22H26ClFO3/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,24)18(27)10-20(16,2)19(12)17(26)11-23/h6-7,9,15-16,18,27H,4-5,8,10-11H2,1-3H3/t15-,16-,18-,20-,21-,22-/m0/s1
• InChIKey: YWRGNRUKHBYFTD-QEYSUVLUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,11S,15S,17S)-14-(2-chloroacetyl)-1-fluoro-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-5-one
• IUPAC传统名: (1R,2S,10S,11S,15S,17S)-14-(2-chloroacetyl)-1-fluoro-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-5-one
• 别名: Clobetasol impurity B (PhEur); 21-Chloro-9-fluoro-11β-hydroxy-16-methylpregna-1,4,16-triene-3,20-dione

登记号

• PubChem SID: 162251753
• PubChem CID: 13067007

理论计算性质

• Acid pKa: 13.6346245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5123627
• LogD (pH = 7.4): 3.5123625
• Log P: 3.5123627
• 摩尔折射率: 104.8302 cm^3
• 极化性: 39.925907 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 61-48/20/21-53-62
• 安全公开号: 53-36/37-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H360Df-H373-H413
• GHS警示性声明: P201-P308 + P313
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 杂质: ≤10.0% related substances; ≤5.0% solvents; ≤5.0% water
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C22H26ClFO3