(4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-docosahydropicen-3-one

• ChemBase编号: 305484
• 分子式: C30H50O2
• 平均质量: 442.7168
• 单一同位素质量: 442.38108084
• SMILES: C1C(=O)[C@@H]([C@@]2([C@@H](C1)[C@]1([C@H](CC2)[C@@]2([C@@](CC1)([C@H]1[C@](CC2)(C)CC[C@@](C1)(C)CO)C)C)C)C)C
• Canonical SMILES: OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)C
• InChI: InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1
• InChIKey: NAOCHKKFDYTOII-MGIZKUGISA-N

名称和登记号

名称

• IUPAC标准名: (4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-docosahydropicen-3-one
• IUPAC传统名: (4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-tetradecahydro-1H-picen-3-one
• 别名: 29-Hydroxyfriedelan-3-one

登记号

• CAS号: 39903-21-4

理论计算性质

• Acid pKa: 18.21976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.83551
• LogD (pH = 7.4): 6.83551
• Log P: 6.83551
• 摩尔折射率: 131.9838 cm^3
• 极化性: 53.05194 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder