(4aS,6aS,6bR,8aS,9S,12aS,12bR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase编号: 305011
• 分子式: C29H44O3
• 平均质量: 440.65786
• 单一同位素质量: 440.32904527
• SMILES: C1C(=O)[C@H]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CCC(C1)(C)C)C)C)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H]([C@@H]1C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19-,21-,23+,26-,27+,28+,29-/m0/s1
• InChIKey: USBFNWRNJYBPQP-QUHUENHGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6aS,6bR,8aS,9S,12aS,12bR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC传统名: (4aS,6aS,6bR,8aS,9S,12aS,12bR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,7,8,8a,9,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• 别名: 24-Nor-3-oxoolean-12-en-28-oic acid; Hedragonic acid

登记号

• CAS号: 466-02-4

理论计算性质

• Acid pKa: 4.7442594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.777117
• LogD (pH = 7.4): 4.0001626
• Log P: 6.602347
• 摩尔折射率: 128.3012 cm^3
• 极化性: 50.839863 Å^3
• 极化表面积: 54.37 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