(1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one

• ChemBase编号: 305109
• 分子式: C20H28O3
• 平均质量: 316.43452
• 单一同位素质量: 316.20384476
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(C(=O)C2)cc(cc1)C(C)(C)O)C)(C)CO
• Canonical SMILES: OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H28O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,17,21,23H,5,8-9,11-12H2,1-4H3/t17-,19-,20+/m0/s1
• InChIKey: DNAMQWAMMWRLBC-YSIASYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one
• IUPAC传统名: (1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
• 别名: 15,18-Dihydroxyabieta-8,11,13-trien-7-one

登记号

• CAS号: 213329-45-4

理论计算性质

• Acid pKa: 14.373577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8167183
• LogD (pH = 7.4): 2.8167183
• Log P: 2.8167183
• 摩尔折射率: 91.9701 cm^3
• 极化性: 35.93205 Å^3
• 极化表面积: 57.53 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

• 外观: Powder