(1S,4S,5S,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase编号: 306252
• 分子式: C20H30O3
• 平均质量: 318.4504
• 单一同位素质量: 318.21949482
• SMILES: C1[C@H]([C@]([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)CC(=C)[C@@H](CC1)C3)C)(C(=O)O)C)O
• Canonical SMILES: C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C(=O)O)[C@@H](CC1)O)C
• InChI: InChI=1S/C20H30O3/c1-12-10-20-9-6-14-18(2,15(20)5-4-13(12)11-20)8-7-16(21)19(14,3)17(22)23/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,15-,16+,18+,19-,20+/m0/s1
• InChIKey: KCJVDDSMQGJVAF-BXTHMLGCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5S,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC传统名: (1S,4S,5S,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• 别名: ent-3β-Hydroxykaur-16-en-19-oic acid

登记号

• CAS号: 66556-91-0

理论计算性质

• Acid pKa: 4.667857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6861153
• LogD (pH = 7.4): 0.908332
• Log P: 3.5770197
• 摩尔折射率: 88.8791 cm^3
• 极化性: 35.538048 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder