[(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

• ChemBase编号: 304646
• 分子式: C51H90O7
• 平均质量: 815.2561
• 单一同位素质量: 814.66865522
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CC[C@H](C(C)C)CC)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
• InChIKey: JCLYMCVRBRHEHI-TWDDPRSNSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
• IUPAC传统名: [(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
• 别名: Longiside B; Sitoindoside I

登记号

• CAS号: 18749-71-8

理论计算性质

• Acid pKa: 12.212167
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 12.994695
• LogD (pH = 7.4): 12.994688
• Log P: 12.994695
• 摩尔折射率: 235.7708 cm^3
• 极化性: 94.78402 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder