(1S,2S,11S,15S,17S)-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-5-one

• ChemBase编号: 168119
• 分子式: C21H24O4
• 平均质量: 340.41286
• 单一同位素质量: 340.16745925
• SMILES: C1=C[C@]2(C(=CC1=O)CCC1[C@]32[C@@H](C[C@]2([C@H]1CC=C2C(=O)CO)C)O3)C
• Canonical SMILES: OCC(=O)C1=CC[C@@H]2[C@]1(C)C[C@H]1O[C@@]31C2CCC1=CC(=O)C=C[C@]31C
• InChI: InChI=1S/C21H24O4/c1-19-10-18-21(25-18)15(14(19)5-6-16(19)17(24)11-22)4-3-12-9-13(23)7-8-20(12,21)2/h6-9,14-15,18,22H,3-5,10-11H2,1-2H3/t14-,15?,18-,19-,20-,21+/m0/s1
• InChIKey: ATFWLMAVYQVYMI-UPPJGOJNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,11S,15S,17S)-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadeca-3,6,13-trien-5-one
• IUPAC传统名: (1S,2S,11S,15S,17S)-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadeca-3,6,13-trien-5-one
• 别名: (9β,11β)-9,11-Epoxy-21-hydroxy-pregna-1,4,16-triene-3,20-dione

登记号

• PubChem SID: 162262251
• PubChem CID: 71316378

理论计算性质

• Acid pKa: 13.883436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1850214
• LogD (pH = 7.4): 2.1850214
• Log P: 2.1850214
• 摩尔折射率: 95.6792 cm^3
• 极化性: 36.503044 Å^3
• 极化表面积: 66.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane

详细说明

Toronto Research Chemicals - E589225

Glucocorticoid.