1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-tetradecahydrophenanthren-2-yl]ethane-1,2-diol

• ChemBase编号: 305550
• 分子式: C20H36O3
• 平均质量: 324.49804
• 单一同位素质量: 324.26644501
• SMILES: C1CC([C@@]2([C@@H](C1)[C@]1([C@H](CC2)C[C@@](CC1)(C(CO)O)C)C)O)(C)C
• Canonical SMILES: OCC([C@]1(C)CC[C@@]2([C@@H](C1)CC[C@]1([C@H]2CCCC1(C)C)O)C)O
• InChI: InChI=1S/C20H36O3/c1-17(2)8-5-6-15-19(4)11-10-18(3,16(22)13-21)12-14(19)7-9-20(15,17)23/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16?,18-,19-,20-/m1/s1
• InChIKey: OBDGLMHTEAXTDJ-MOTXFUKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-tetradecahydrophenanthren-2-yl]ethane-1,2-diol
• IUPAC传统名: 1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-decahydrophenanthren-2-yl]ethane-1,2-diol
• 别名: 5,15,16-Rosanetriol; Erythroxytriol P

登记号

• CAS号: 7121-99-5

理论计算性质

• Acid pKa: 13.874699
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.148037
• LogD (pH = 7.4): 3.1480384
• Log P: 3.1480386
• 摩尔折射率: 92.3108 cm^3
• 极化性: 37.235386 Å^3
• 极化表面积: 60.69 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