(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate

• ChemBase编号: 169827
• 分子式: C25H31ClF2O5
• 平均质量: 484.9604464
• 单一同位素质量: 484.18280821
• SMILES: C1=CC(=O)C=C2[C@]1([C@@]1([C@@H](C[C@@H]2F)[C@H]2[C@](C[C@@H]1O)([C@@]([C@H](C2)C)(OC(=O)CC)C(=O)CCl)C)F)C
• Canonical SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)CCl
• InChI: InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
• InChIKey: BDSYKGHYMJNPAB-LICBFIPMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• IUPAC传统名: (1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• 别名: (6α,11β,16β)-21-Chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione; Miracorten; Ulobetasol propionate; Ultravate; Halobetasol Propionate

登记号

• CAS号: 66852-54-8
• PubChem SID: 162263959
• PubChem CID: 6918178

理论计算性质

• Acid pKa: 13.545719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8381035
• LogD (pH = 7.4): 3.8381033
• Log P: 3.8381035
• 摩尔折射率: 119.1457 cm^3
• 极化性: 46.300114 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

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: 213-215°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - H102300

Anti-inflammatory; a dermatologic agent commonly used to treat psoriasis

参考文献

• Pearce, D., et al.: Int. J. Dermatol., 45, 370 (2006)