(1R,2R,5S,8R,9S,10R,13R,14R,19R)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid

• ChemBase编号: 304711
• 分子式: C30H48O4
• 平均质量: 472.69972
• 单一同位素质量: 472.35526002
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C(=O)O)CC[C@H]1C(C)(C)O)C)C)C)(C)C
• Canonical SMILES: OC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(O)(C)C
• InChI: InChI=1S/C30H48O4/c1-25(2)20-11-14-29(7)21(27(20,5)13-12-22(25)31)9-8-19-23-18(26(3,4)34)10-15-30(23,24(32)33)17-16-28(19,29)6/h18-21,23,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,23-,27+,28-,29-,30+/m1/s1
• InChIKey: OWUOWYKFORUAIE-PDSAIWMESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,8R,9S,10R,13R,14R,19R)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylic acid
• IUPAC传统名: (1R,2R,5S,8R,9S,10R,13R,14R,19R)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylic acid
• 别名: 20-Hydroxy-3-oxolupan-28-oic acid

登记号

• CAS号: 93372-87-3

理论计算性质

• Acid pKa: 4.6742854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.272431
• LogD (pH = 7.4): 3.4946
• Log P: 6.1577516
• 摩尔折射率: 133.7848 cm^3
• 极化性: 53.539326 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