(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl pentanoate

• ChemBase编号: 72785
• 分子式: C27H37FO6
• 平均质量: 476.5774832
• 单一同位素质量: 476.25741712
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)CO)OC(=O)CCCC)C)C)O)F)C
• Canonical SMILES: CCCCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CO
• InChI: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
• InChIKey: SNHRLVCMMWUAJD-SUYDQAKGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl pentanoate; (1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl pentanoate; (1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl pentanoate
• IUPAC传统名: betamethasone valerate
• 别名: (11β,16β)-9-Fluoro-11,21-dihydroxy-16-methyl-17-[(1-oxopentyl)oxy]pregna-1,4-diene-3,20-dione; 9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 17-Valerate; 9α-Fluoro-16β-methylprednisolone 17-Valerate; 9α-Fluoro-11β,21-dihydroxy-16β-methyl-17α-valeryloxypregna-1,4-diene-3,20-dione; Bedermin; Betamethasone 17α-Valerate; Betnesol V; Betneval; Betnovateat; Betoid; Celestan V; Celestane V; Celestoderm; Celestoderm V; Celeston valerate; Dermosol; Dermovaleas; Ecoval 70; Fuciderm; Hormezon; Rinderon V; Stanoval; Tokuderm; Valisone; β-Methasone 17-Valerate; Betnovate; Celestone; Betaderm; Luxiq; Betamethasone valerate; Betamethasone 17-valerate; 9α-Fluoro-16β-methylprednisolone 17-valerate; 9α-Fluoro-16β-methyl-11β,17α,21-trihydroxy-1,4-pregnadiene-3,20-dione 17-valerate; 1,4-Pregnadiene-11β,17α,21-triol-9α-fluoro-16β-methyl-3,20-dione 17-valerate; βMETHASONE 17-VALERATE

登记号

• CAS号: 2152-44-5
• EC号: 218-439-3
• PubChem SID: 162037706
• PubChem CID: 16533
• CHEBI ID: 31277
• CHEMBL: 1497
• Chemspider ID: 15673
• 维基百科标题: Betamethasone_17-valerate

理论计算性质

• Acid pKa: 13.403713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7123682
• LogD (pH = 7.4): 3.7123678
• Log P: 3.7123682
• 摩尔折射率: 125.4733 cm^3
• 极化性: 48.962906 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C; 2-8°C
• RTECS编号: TU3835000

产品相关信息

• 成盐信息: Valerate

详细说明

MP Biomedicals - 02150462

Crystalline

Selleck Chemicals - S1690

Research Area: Inflammation, Immunology
Biological Activity:
Betamethasone valerate(Betnovate, Celestone) is a moderately potent glucocorticoid steroid with anti-inflammatory and immunosuppressive properties. It is a corticosteroid used as a topical cream to relieve skin irritation, such as itching and flaking from eczema. Betamethasone dipropionate and salicylic acid can be used as a treatment for local psoriasis. Betamethasone sodium phosphate is used orally and via injection with the same indications as other steroids. [1]

Toronto Research Chemicals - B327075

Betamethasone 17-Valerate is a corticosteroid with anti-inflammatory properties. Topical application of Betamethasone 17-Valerate has been shown to inhibit heat-induced vasodilatation in man.

参考文献

• http://en.wikipedia.org/wiki/Betamethasone
• Banfi, S. et al.: Curr. Ther. Res., 19, 126 (1976)
• Ahluwalia, A. et al.: Br. J. Dermatol., 128, 45 (1976)