(1R,2R,5R,8R,9R,10R,13S,14R,15R,19R)-15-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-one

• ChemBase编号: 304990
• 分子式: C30H48O2
• 平均质量: 440.70092
• 单一同位素质量: 440.36543078
• SMILES: C1C(=O)C([C@H]2[C@]([C@@H]1O)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C)CC[C@H]1C(=C)C)C)C)C)(C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)CC(=O)C1(C)C)C
• InChI: InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1
• InChIKey: POKGESLRCWHPFR-GEWRCSBCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,8R,9R,10R,13S,14R,15R,19R)-15-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-one
• IUPAC传统名: (1R,2R,5R,8R,9R,10R,13S,14R,15R,19R)-15-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-one
• 别名: 1-Hydroxy-20(29)-lupen-3-one; Glochidonol

登记号

• CAS号: 23963-54-4

理论计算性质

• Acid pKa: 14.503086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.936671
• LogD (pH = 7.4): 6.936671
• Log P: 6.936671
• 摩尔折射率: 131.4475 cm^3
• 极化性: 52.814716 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder