6-methoxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2H-chromen-2-one

• ChemBase编号: 217048
• 分子式: C22H28O13
• 平均质量: 500.44992
• 单一同位素质量: 500.15299096
• SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)COC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)Oc1cc2oc(=O)ccc2cc1OC
• Canonical SMILES: COc1cc2ccc(=O)oc2cc1OC1O[C@H](COC2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21?,22?/m0/s1
• InChIKey: FCIZPHNZRNLUJD-PLAMYZQISA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC传统名: 6-methoxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-2-one

登记号

• PubChem SID: 164272958
• PubChem CID: 16407185

理论计算性质

• Acid pKa: 11.912012
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -1.6698709
• LogD (pH = 7.4): -1.6698841
• Log P: -1.6698707
• 摩尔折射率: 113.0067 cm^3
• 极化性: 45.716713 Å^3
• 极化表面积: 193.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds