(4aR,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-13-one

• ChemBase编号: 305629
• 分子式: C30H48O2
• 平均质量: 440.70092
• 单一同位素质量: 440.36543078
• 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)O
• Canonical SMILES: O=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C
• InChI: InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1
• InChIKey: UKAIYBGRLWQHDQ-KWRVYEIKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-13-one
• IUPAC传统名: 11-oxo-β-amyrin
• 别名: β-Amyrenonol

登记号

• CAS号: 38242-02-3

理论计算性质

• Acid pKa: 19.48942
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.839636
• LogD (pH = 7.4): 6.8396354
• Log P: 6.8396354
• 摩尔折射率: 132.5513 cm^3
• 极化性: 52.814716 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder