6-[(1R,2R,4R,5R,7R,10R,11R,14S,15R)-4,5-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylhept-6-ene-2,3,4-triol

• ChemBase编号: 304884
• 分子式: C30H52O5
• 平均质量: 492.73088
• 单一同位素质量: 492.38147476
• SMILES: [C@@H]1([C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)C(=C)CC(C(C(C)(C)O)O)O)C)C)C)(C)C)O)O
• Canonical SMILES: OC(C(C(O)(C)C)O)CC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C
• InChI: InChI=1S/C30H52O5/c1-17(15-20(31)25(34)27(4,5)35)18-11-13-29(7)19(18)9-10-23-28(6)16-21(32)24(33)26(2,3)22(28)12-14-30(23,29)8/h18-25,31-35H,1,9-16H2,2-8H3/t18-,19-,20?,21-,22+,23-,24+,25?,28+,29-,30-/m1/s1
• InChIKey: JYHVLQYJMWRLOZ-WSBMFLLGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2R,4R,5R,7R,10R,11R,14S,15R)-4,5-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-methylhept-6-ene-2,3,4-triol
• IUPAC传统名: 6-[(1R,2R,4R,5R,7R,10R,11R,14S,15R)-4,5-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-methylhept-6-ene-2,3,4-triol
• 别名: BBP01212

理论计算性质

• Acid pKa: 12.919533
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 3.518018
• LogD (pH = 7.4): 3.5180166
• Log P: 3.518018
• 摩尔折射率: 138.8094 cm^3
• 极化性: 55.921993 Å^3
• 极化表面积: 101.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Cryst.