(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,14-dione

• ChemBase编号: 305653
• 分子式: C30H46O2
• 平均质量: 438.68504
• 单一同位素质量: 438.34978071
• SMILES: C1C(=O)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
• 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)CCC(=O)C([C@@H]1CC2)(C)C)C)C
• InChI: InChI=1S/C30H46O2/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/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22-,24+,27+,28-,29+,30+/m0/s1
• InChIKey: XQIVDOSRZQSWFL-QKMNFNRLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,14-dione
• IUPAC传统名: (4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
• 别名: Olean-12-ene-3,11-dione

登记号

• CAS号: 2935-32-2

理论计算性质

• Acid pKa: 19.969765
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.403163
• LogD (pH = 7.4): 7.403163
• Log P: 7.403163
• 摩尔折射率: 131.729 cm^3
• 极化性: 52.265087 Å^3
• 极化表面积: 34.14 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