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

• ChemBase编号: 304352
• 分子式: C46H82O4
• 平均质量: 699.14088
• 单一同位素质量: 698.6213111
• 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)(C/C=C/C(C)(C)O)O)C)C)C)(C)C)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](C/C=C/C(O)(C)C)(O)C)C)C
• InChI: InChI=1S/C46H82O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-24-40(47)50-39-29-32-43(6)37(42(39,4)5)28-34-45(8)38(43)26-25-35-36(27-33-44(35,45)7)46(9,49)31-23-30-41(2,3)48/h23,30,35-39,48-49H,10-22,24-29,31-34H2,1-9H3/b30-23+/t35-,36+,37+,38-,39+,43+,44-,45-,46+/m1/s1
• InChIKey: YKDUKCNNMOVPRI-GXYFCSAXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl hexadecanoate
• IUPAC传统名: (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl hexadecanoate
• 别名: Isofouquierol 3-O-palmitate; BBP00512

理论计算性质

• Acid pKa: 17.781261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 12.490207
• LogD (pH = 7.4): 12.490207
• Log P: 12.490207
• 摩尔折射率: 211.1835 cm^3
• 极化性: 84.33705 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder