(1R,2S,10S,11S,13R,14S,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 168343
• 分子式: C26H37FO5
• 平均质量: 448.5673832
• 单一同位素质量: 448.2625025
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)COC(OCC)C)C)C)O)F)C
• Canonical SMILES: CCOC(OCC(=O)[C@H]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)F)C
• InChI: InChI=1S/C26H37FO5/c1-6-31-16(3)32-14-21(29)23-15(2)11-20-19-8-7-17-12-18(28)9-10-25(17,5)26(19,27)22(30)13-24(20,23)4/h9-10,12,15-16,19-20,22-23,30H,6-8,11,13-14H2,1-5H3/t15-,16?,19+,20+,22+,23-,24+,25+,26+/m1/s1
• InChIKey: NQYVLOHQIOJQLB-SVQRYMEBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,11S,13R,14S,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1R,2S,10S,11S,13R,14S,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: 21-O-(1-Ethoxy)ethyl Desoxymetasone

登记号

• PubChem SID: 162262475
• PubChem CID: 71316516

理论计算性质

• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.645385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6436338
• LogD (pH = 7.4): 3.6436336
• Log P: 3.6436338
• 摩尔折射率: 121.365 cm^3
• 极化性: 47.08875 Å^3

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - E892005

Desoxymetasone derivative. Glucocorticoid anti-inflammatory.