2-[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-8-bromo-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

• ChemBase编号: 162751
• 分子式: C28H36BrClO7
• 平均质量: 599.93824
• 单一同位素质量: 598.13329317
• SMILES: C1=CC(=O)C=C2[C@]1([C@@]1([C@@H](C[C@@H]2Br)[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]2C[C@@H](C2=CC(=O)C=C[C@]12C)Br)Cl)C(=O)COC(=O)CC
• InChI: InChI=1S/C28H36BrClO7/c1-6-23(34)36-14-22(33)28(37-24(35)7-2)15(3)10-17-18-12-20(29)19-11-16(31)8-9-25(19,4)27(18,30)21(32)13-26(17,28)5/h8-9,11,15,17-18,20-21,32H,6-7,10,12-14H2,1-5H3/t15-,17-,18-,20-,21-,25-,26-,27-,28-/m0/s1
• InChIKey: BSGQBFGKJSUQPK-DXABFYDXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-8-bromo-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[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-[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-8-bromo-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
• 别名: (6α,11β,16β)-6-Bromo-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione; 6α-Bromobeclometasone Dipropionate; 6α-Bromo Beclomethasone Dipropionate

登记号

• CAS号: 887130-69-0
• PubChem SID: 162256886
• PubChem CID: 71314215

理论计算性质

• Acid pKa: 13.848259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7376685
• LogD (pH = 7.4): 4.737668
• Log P: 4.7376685
• 摩尔折射率: 142.3428 cm^3
• 极化性: 55.87132 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

详细说明

Toronto Research Chemicals - B680135

An impurity of Beclomethasone Dipropionate (B131030).