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

• ChemBase编号: 304706
• 分子式: C30H48O
• 平均质量: 424.70152
• 单一同位素质量: 424.37051616
• SMILES: C1C(=O)C(C2=CC[C@H]3[C@]([C@@H]2C1)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1CC(CC2)(C)C)C)C)C)C)(C)C
• Canonical SMILES: O=C1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C
• InChI: InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1
• InChIKey: XUPCBKGIPJPDGW-VZTATICASA-N

名称和登记号

名称

• IUPAC标准名: (6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one
• IUPAC传统名: (6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one
• 别名: 5-Glutinen-3-one; Glutinone

登记号

• CAS号: 508-09-8

理论计算性质

• Acid pKa: 19.55134
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.9666686
• LogD (pH = 7.4): 7.9666686
• Log P: 7.9666686
• 摩尔折射率: 131.085 cm^3
• 极化性: 52.226444 Å^3
• 极化表面积: 17.07 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