2-hydroxy-3-[(1R,2R,5S,6S,7R,10R,11R,12R,15R)-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)-5-(propan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-6-yl]propanoic acid

• ChemBase编号: 304719
• 分子式: C30H50O3
• 平均质量: 458.7162
• 单一同位素质量: 458.37599546
• SMILES: C([C@H]1[C@](CC(C(=O)O)O)([C@@H]2[C@@](CC1)([C@]1([C@H](CC2)[C@@H]2[C@](CC1)(C)CC[C@H]2C(=C)C)C)C)C)(C)C
• Canonical SMILES: OC(=O)C(C[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)C)C(C)C)O
• InChI: InChI=1S/C30H50O3/c1-18(2)20-11-13-27(5)15-16-29(7)22(25(20)27)9-10-24-28(6,17-23(31)26(32)33)21(19(3)4)12-14-30(24,29)8/h19-25,31H,1,9-17H2,2-8H3,(H,32,33)/t20-,21-,22+,23?,24+,25+,27+,28-,29+,30+/m0/s1
• InChIKey: ABIZEFXCCLTFKY-NMGPDRGESA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-[(1R,2R,5S,6S,7R,10R,11R,12R,15R)-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)-5-(propan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-6-yl]propanoic acid
• IUPAC传统名: 2-hydroxy-3-[(1R,2R,5S,6S,7R,10R,11R,12R,15R)-5-isopropyl-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-6-yl]propanoic acid
• 别名: 2-Hydroxy-3,4-seco-20(29)-lupen-3-oic acid; BBP00976

理论计算性质

• Acid pKa: 4.363083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.930052
• LogD (pH = 7.4): 4.179614
• Log P: 7.0957975
• 摩尔折射率: 134.4785 cm^3
• 极化性: 53.963737 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder