(1S,2S,10S,11S,13S,14R,15S,17S)-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl propanoate

• ChemBase编号: 162013
• 分子式: C25H32O6
• 平均质量: 428.51798
• 单一同位素质量: 428.21988874
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@]32[C@H](C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)CO)OC(=O)CC)C)C)O3)C
• Canonical SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31[C@H]2CCC1=CC(=O)C=C[C@]31C)C(=O)CO
• InChI: InChI=1S/C25H32O6/c1-5-21(29)31-24(19(28)13-26)14(2)10-18-17-7-6-15-11-16(27)8-9-22(15,3)25(17)20(30-25)12-23(18,24)4/h8-9,11,14,17-18,20,26H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,20-,22-,23-,24-,25+/m0/s1
• InChIKey: NBIYYIHMUGARAL-QYIVYLGBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10S,11S,13S,14R,15S,17S)-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadeca-3,6-dien-14-yl propanoate
• IUPAC传统名: (1S,2S,10S,11S,13S,14R,15S,17S)-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadeca-3,6-dien-14-yl propanoate
• 别名: (9β,11β,16β)-9,11-Epoxy-21-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione; Beclomethasone 9,11-Epoxide 17-Propionate; Betamethasone 9,11-Epoxide 17-Propionate

登记号

• CAS号: 79578-39-5
• PubChem SID: 162256148
• PubChem CID: 22821922

理论计算性质

• Acid pKa: 13.780019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0938427
• LogD (pH = 7.4): 3.0938425
• Log P: 3.0938427
• 摩尔折射率: 114.4533 cm^3
• 极化性: 44.905437 Å^3
• 极化表面积: 93.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 82-86°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B327055

Betamethasone (B327000) impurity, as antiinflammatory agent.