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

• ChemBase编号: 162015
• 分子式: C28H36O7
• 平均质量: 484.58124
• 单一同位素质量: 484.24610349
• 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)COC(=O)CC)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)COC(=O)CC
• InChI: InChI=1S/C28H36O7/c1-6-23(31)33-15-21(30)27(35-24(32)7-2)16(3)12-20-19-9-8-17-13-18(29)10-11-25(17,4)28(19)22(34-28)14-26(20,27)5/h10-11,13,16,19-20,22H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,22-,25-,26-,27-,28+/m0/s1
• InChIKey: BWSCDDHHJUGBSQ-XHYJHYNESA-N

名称和登记号

名称

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

登记号

• CAS号: 66917-44-0
• PubChem SID: 162256150
• PubChem CID: 22821921

理论计算性质

• Acid pKa: 15.566581
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.235504
• LogD (pH = 7.4): 4.235504
• Log P: 4.235504
• 摩尔折射率: 128.2317 cm^3
• 极化性: 50.58623 Å^3
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 143-145°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B327060

Betamethasone (B327000) impurity, as antiinflammatory agent.

参考文献

• Shou, M., et al.: J. Pharm. Biomed. Anal., 50, 356 (2009)