(1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2R)-2,6-dihydroxy-5,5-dimethylhexan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 305370
• 分子式: C32H56O4
• 平均质量: 504.78464
• 单一同位素质量: 504.41786027
• SMILES: C1[C@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@@](CCC(C)(C)CO)(O)C)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: OCC(CC[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)OC(=O)C)C)(O)C)(C)C
• InChI: InChI=1S/C32H56O4/c1-21(34)36-26-14-15-29(6)24(28(26,4)5)13-17-31(8)25(29)11-10-22-23(12-16-30(22,31)7)32(9,35)19-18-27(2,3)20-33/h22-26,33,35H,10-20H2,1-9H3/t22-,23+,24+,25-,26-,29+,30-,31-,32-/m1/s1
• InChIKey: PWCIKDQDYKJMKX-OLTPWGDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2R)-2,6-dihydroxy-5,5-dimethylhexan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2R)-2,6-dihydroxy-5,5-dimethylhexan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• 别名: BBP01840

理论计算性质

• Acid pKa: 17.999666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.2621145
• LogD (pH = 7.4): 6.262115
• Log P: 6.262115
• 摩尔折射率: 145.5937 cm^3
• 极化性: 58.755905 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder