2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-[(2H5)propanoyloxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl (2H5)propanoate

• ChemBase编号: 161170
• 分子式: C28H37ClO7
• 平均质量: 521.04218
• 单一同位素质量: 520.2227812
• SMILES: C1=CC(=O)C=C2[C@]1([C@@]1([C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@]([C@H](C2)C)(C(=O)COC(=O)CC)OC(=O)CC)C)Cl)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]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC
• InChI: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
• InChIKey: KUVIULQEHSCUHY-XYWKZLDCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-[(^2H₅)propanoyloxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl (^2H₅)propanoate
• IUPAC传统名: 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-[(^2H₅)propanoyloxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl (^2H₅)propanoate
• 别名: 9α-Chloro-16β-methylprednisolone 17,21-Dipropionate-d10; Aerobec-d10; Aldecin-d10; Beclometasone Dipropionate-d10; Beclotide-d10; Clenil A-d10; Entyderma-d10; QVAR-d10; Sanasthmax-d10; Viarox-d10, Ventolair-d10; Beclomethasone Dipropionate-d10

登记号

• PubChem SID: 162255305
• PubChem CID: 46780653

理论计算性质

• Acid pKa: 13.850513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4283924
• LogD (pH = 7.4): 4.428392
• Log P: 4.4283924
• 摩尔折射率: 134.7928 cm^3
• 极化性: 53.09888 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; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 207-209°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B131032

Antiallergic, antiasthmatic(inhalate). Anti-inflammatory(topical).

参考文献

• Laube, B., et al.: J. Allergy Clin. Immunol., 101, 475 (1998)
• Harrison, L., et al.: Eur. J. Clin. Pharmacol., 58, 191 (1998)
• Maneechotesuwan, K., et al.: J. Allergy Clin. Immunol., 121, 43 (2008).