6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol

• ChemBase编号: 304379
• 分子式: C30H52O3
• 平均质量: 460.73208
• 单一同位素质量: 460.39164552
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)C(=C)CCC(C(C)(C)O)O)C)C)C)(C)C)O
• Canonical SMILES: C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCC(C(O)(C)C)O
• InChI: InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25?,28+,29-,30-/m1/s1
• InChIKey: ASMOUVFUKZIYNJ-OGQSGURPSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol
• IUPAC传统名: 6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol
• 别名: Dammar-20(21)-ene-3β,24,25-triol

登记号

• CAS号: 55050-69-6

理论计算性质

• Acid pKa: 13.8424425
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.667825
• LogD (pH = 7.4): 5.667825
• Log P: 5.667825
• 摩尔折射率: 136.0864 cm^3
• 极化性: 54.697117 Å^3
• 极化表面积: 60.69 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