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

• ChemBase编号: 134362
• 分子式: C27H34ClFO7
• 平均质量: 525.0060632
• 单一同位素质量: 524.19770933
• SMILES: CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H](C1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O)C)C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)C1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CC
• InChI: InChI=1S/C27H34ClFO7/c1-5-22(33)35-14-21(32)27(36-23(34)13-28)15(2)10-19-18-7-6-16-11-17(30)8-9-24(16,3)26(18,29)20(31)12-25(19,27)4/h8-9,11,15,18-20,31H,5-7,10,12-14H2,1-4H3/t15-,18-,19-,20-,24-,25-,26?,27-/m0/s1
• InChIKey: UOCNBCVPZWLUKX-HOBFILNXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,10S,11S,13S,14R,15S,17S)-14-[(2-chloroacetyl)oxy]-1-fluoro-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]-2-oxoethyl propanoate
• IUPAC传统名: 2-[(2S,10S,11S,13S,14R,15S,17S)-14-[(2-chloroacetyl)oxy]-1-fluoro-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]-2-oxoethyl propanoate
• 别名: 9α-Fluoro-16β-methyl-11β,17α,21-trihydroxy-1,4-pregnadiene-3,20-dione 17,21-dipropionate; Betamethasone 17,21-dipropionate; (11β,16β)-9-Fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-pregna-1,4-diene-3,20-dione; Betamethasone 17,21-Dipropionate; Diproderm; Diprolene; Diprophos; Diprosis; Diprosone; Diprospan; Maxivate; Psorion; Rinderon DP; S 3440; Sch 11460; β-Methasone 17,21-dipropionate; Betamethasone Dipropionate

登记号

• CAS号: 5593-20-4
• EC号: 227-005-2
• MDL号: MFCD00133140
• PubChem SID: 24891564; 162228638
• PubChem CID: 16219003

理论计算性质

• Acid pKa: 13.635525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8017
• LogD (pH = 7.4): 3.8016999
• Log P: 3.8017
• 摩尔折射率: 130.176 cm^3
• 极化性: 51.040146 Å^3
• 极化表面积: 106.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Foam
• 熔点: 108-110°C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: TU4058000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0%

详细说明

Sigma Aldrich - B1152

Biochem/physiol Actions
Betamethasone 17,21-dipropionate is a glucocorticoid with anti-inflammatory and immunosuppressive activity.

Toronto Research Chemicals - B327005

Glucocorticoid. Used as anti-inflammatory and antibacterial ointment for dermatosis.

参考文献

• Dahlman-Ghozlan, K., et al.: Exp. Dermatol., 13, 65 (2004)
• Gounni Abdelilah, S., et al.: Clin. Immunol., 120, 220 (2004)
• Hertl, M., et al.: J. Clin. Invest., 116, 1159 (2004)