(1R,2R,5S,6S,9S,10R,13R,14R,19S,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosan-20-ol

• ChemBase编号: 304902
• 分子式: C30H52O2
• 平均质量: 444.73268
• 单一同位素质量: 444.3967309
• SMILES: C1CC([C@H]2[C@](C1)([C@@H]1[C@@](C[C@@H]2O)([C@]2([C@H](CC1)[C@@]1([C@@H](CC2)[C@H](CC1)C(C)(C)O)C)C)C)C)(C)C
• Canonical SMILES: O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]2C(O)(C)C
• InChI: InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
• InChIKey: KYBLAIAGFNCVHL-PMVHANJISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,6S,9S,10R,13R,14R,19S,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-20-ol
• IUPAC传统名: (1R,2R,5S,6S,9S,10R,13R,14R,19S,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-20-ol
• 别名: 6,22-Hopanediol; Zeorin

登记号

• CAS号: 22570-53-2

理论计算性质

• Acid pKa: 19.477491
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.3245773
• LogD (pH = 7.4): 6.324578
• Log P: 6.324578
• 摩尔折射率: 132.9669 cm^3
• 极化性: 53.601482 Å^3
• 极化表面积: 40.46 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