methyl (2S,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

• ChemBase编号: 306349
• 分子式: C27H34O11
• 平均质量: 534.55226
• 单一同位素质量: 534.21011191
• SMILES: C1C=C([C@]2([C@@H](C1)[C@]1(C(=C[C@@H]2O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(=O)O[C@@H](C1)c1cocc1)C)C)C(=O)OC
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2C=C3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C27H34O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-9,12,16-22,25,28-31H,4,6,10-11H2,1-3H3/t16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1
• InChIKey: UQBSOXXWYBLSSJ-XVSQQVGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate
• IUPAC传统名: methyl (2S,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate
• 别名: Borapetoside F

登记号

• CAS号: 151200-50-9

理论计算性质

• Acid pKa: 12.210066
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.0639076
• LogD (pH = 7.4): 1.063901
• Log P: 1.0639077
• 摩尔折射率: 130.211 cm^3
• 极化性: 51.755806 Å^3
• 极化表面积: 165.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder