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

• ChemBase编号: 305773
• 分子式: C20H30O3
• 平均质量: 318.4504
• 单一同位素质量: 318.21949482
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@]1([C@]3(CC2)CC(=C)[C@@H](CC1)C3)O)C)(C(=O)O)C
• Canonical SMILES: C=C1C[C@@]23C[C@@H]1CC[C@@]3(O)[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
• InChI: InChI=1S/C20H30O3/c1-13-11-19-9-6-15-17(2,16(21)22)7-4-8-18(15,3)20(19,23)10-5-14(13)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,17-,18-,19-,20-/m1/s1
• InChIKey: GQFVICMVZLJUEP-KXLCKMJSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5R,9R,10S,13R)-10-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,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• 别名: Pterokaurane L3; Pterokaurene L3

登记号

• CAS号: 77658-38-9

理论计算性质

• Acid pKa: 4.7040243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9447794
• LogD (pH = 7.4): 1.167013
• Log P: 3.8044384
• 摩尔折射率: 88.7377 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