(1S,4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate

• ChemBase编号: 305815
• 分子式: C17H26O11
• 平均质量: 406.38174
• 单一同位素质量: 406.14751165
• SMILES: [C@@]12([C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@](C[C@@H]2O)(C)OC(=O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9+,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
• InChIKey: CAFTUQNGDROXEZ-FPARNOHQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate
• IUPAC传统名: (1S,4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl acetate
• 别名: 6-Epi-8-O-acetylharpagide

登记号

• CAS号: 97169-44-3

理论计算性质

• Acid pKa: 12.119165
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -3.7901213
• LogD (pH = 7.4): -3.7901294
• Log P: -3.7901213
• 摩尔折射率: 88.3554 cm^3
• 极化性: 36.572475 Å^3
• 极化表面积: 175.37 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