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

• ChemBase编号: 305785
• 分子式: C30H46O4
• 平均质量: 470.68384
• 单一同位素质量: 470.33960995
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@](C1)(C(=O)O)C)CO)C)C)C)(C)C
• Canonical SMILES: OC[C@@]12CC[C@@](C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C30H46O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,24(33)34)13-15-30(20,18-31)16-14-28(19,29)5/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,26+,27-,28+,29+,30+/m0/s1
• InChIKey: HVLPFRAXQYBRJO-SIBVWYKESA-N

名称和登记号

名称

• IUPAC标准名: (2R,4aR,6aS,6bR,8aR,12aR,12bR,14bS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
• IUPAC传统名: (2R,4aR,6aS,6bR,8aR,12aR,12bR,14bS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-2-carboxylic acid
• 别名: 28-Hydroxy-3-oxoolean-12-en-29-oic acid

登记号

• CAS号: 381691-22-1

理论计算性质

• Acid pKa: 4.5146694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8507504
• LogD (pH = 7.4): 3.0805078
• Log P: 5.87759
• 摩尔折射率: 134.5769 cm^3
• 极化性: 53.29785 Å^3
• 极化表面积: 74.6 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