methyl (2S,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-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: 306387
• 分子式: C27H34O12
• 平均质量: 550.55166
• 单一同位素质量: 550.20502653
• SMILES: [C@@H]1(C=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)O
• 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(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,8,11,13,16-22,25,28-32H,7,9-10H2,1-3H3/t13-,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1
• InChIKey: CGKGCFDWGXCUDW-CGNVXPGMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-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,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-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: Dehydroborapetoside B

登记号

• CAS号: 1221178-16-0

理论计算性质

• Acid pKa: 12.208963
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.16690342
• LogD (pH = 7.4): -0.16691008
• Log P: -0.16690335
• 摩尔折射率: 131.7265 cm^3
• 极化性: 52.435238 Å^3
• 极化表面积: 185.35 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