(1R,4S,5R,9R,10S,11S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase编号: 304987
• 分子式: C20H30O4
• 平均质量: 334.4498
• 单一同位素质量: 334.21440944
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)[C@@H](C(=C)C(C[C@@H]1O)C3)O)C)(C(=O)O)C
• Canonical SMILES: O[C@H]1CC2C[C@]3([C@@H]1[C@]1(C)CCC[C@@]([C@H]1CC3)(C)C(=O)O)[C@@H](C2=C)O
• InChI: InChI=1S/C20H30O4/c1-11-12-9-13(21)15-18(2)6-4-7-19(3,17(23)24)14(18)5-8-20(15,10-12)16(11)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12?,13-,14-,15-,16+,18+,19+,20+/m0/s1
• InChIKey: VRVOLALMVUEAHP-IAXHYZIGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,5R,9R,10S,11S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC传统名: (1R,4S,5R,9R,10S,11S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• 别名: ent-11,15-Dihydroxykaur-16-en-19-oic acid

登记号

• CAS号: 57719-76-3

理论计算性质

• Acid pKa: 4.58268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4583079
• LogD (pH = 7.4): -0.3168058
• Log P: 2.4241624
• 摩尔折射率: 90.3176 cm^3
• 极化性: 36.17061 Å^3
• 极化表面积: 77.76 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