(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate

• ChemBase编号: 305674
• 分子式: C32H50O3
• 平均质量: 482.7376
• 单一同位素质量: 482.37599546
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1=O)[C@H]1[C@](CC2)(C)CCC(C1)(C)C)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
• InChI: InChI=1S/C32H50O3/c1-20(33)35-25-11-12-30(7)24(28(25,4)5)10-13-32(9)26(30)23(34)18-21-22-19-27(2,3)14-15-29(22,6)16-17-31(21,32)8/h18,22,24-26H,10-17,19H2,1-9H3/t22-,24-,25-,26+,29+,30-,31+,32+/m0/s1
• InChIKey: SOINDUWJQBFDIH-BJFAYYBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate
• IUPAC传统名: (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl acetate
• 别名: 3β-Acetoxyolean-12-en-11-one; β-Amyrenonol acetate

登记号

• CAS号: 5356-56-9

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.280761
• LogD (pH = 7.4): 7.280761
• Log P: 7.280761
• 摩尔折射率: 141.7028 cm^3
• 极化性: 56.62836 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder