(1R,2R,5S,6S,9S,10R,13R,14S,16S,19S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosan-16-ol

• ChemBase编号: 304530
• 分子式: C30H52O2
• 平均质量: 444.73268
• 单一同位素质量: 444.3967309
• SMILES: [C@@H]1(CC([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@]1([C@@H](CC2)[C@H](CC1)C(C)(C)O)C)C)C)C)(C)C)O
• Canonical SMILES: O[C@H]1CC(C)(C)[C@H]2[C@@](C1)(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]1C(O)(C)C
• InChI: InChI=1S/C30H52O2/c1-25(2)17-19(31)18-28(6)22(25)13-16-30(8)24(28)10-9-23-27(5)14-11-20(26(3,4)32)21(27)12-15-29(23,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
• InChIKey: NOFOTGSUDLACTL-KHYZIMLESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,6S,9S,10R,13R,14S,16S,19S)-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-16-ol
• IUPAC传统名: (1R,2R,5S,6S,9S,10R,13R,14S,16S,19S)-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-16-ol
• 别名: 2,22-Hopanediol; 2-Hydroxydiplopterol

登记号

• CAS号: 1193250-54-2

理论计算性质

• Acid pKa: 19.302542
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.2466235
• LogD (pH = 7.4): 6.246624
• Log P: 6.246624
• 摩尔折射率: 133.0439 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