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

• ChemBase编号: 172669
• 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@@H]2C(=O)C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)COC(=O)CC)OC(=O)CC)C)C)C
• Canonical SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
• InChI: InChI=1S/C28H36O7/c1-6-23(32)34-15-22(31)28(35-24(33)7-2)16(3)12-20-19-9-8-17-13-18(29)10-11-26(17,4)25(19)21(30)14-27(20,28)5/h10-11,13,16,19-20,25H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,25+,26-,27-,28-/m0/s1
• InChIKey: WNYSHFLAJZEZIV-BZLZLKMQSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-[(1S,2R,10S,11S,13S,14R,15S)-2,13,15-trimethyl-5,17-dioxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]ethyl propanoate
• IUPAC传统名: 2-oxo-2-[(1S,2R,10S,11S,13S,14R,15S)-2,13,15-trimethyl-5,17-dioxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]ethyl propanoate
• 别名: (16β)-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,11,20-trione; Meprednisone 17,21-Dipropionate

登记号

• PubChem SID: 164228579
• PubChem CID: 71749961

理论计算性质

• Acid pKa: 15.562865
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3067994
• LogD (pH = 7.4): 4.3067994
• Log P: 4.3067994
• 摩尔折射率: 129.5965 cm^3
• 极化性: 50.692146 Å^3
• 极化表面积: 103.81 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; Ethyl Acetate
• 外观: White to Off-White Solid
• 熔点: 91-95°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M225050

A product obtain by bisesterification of Meprednisone (M225040) as an anti-inflammatory corticosteroid.