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

• ChemBase编号: 216968
• 分子式: C28H38O17
• 平均质量: 646.59112
• 单一同位素质量: 646.21089976
• SMILES: [C@@H]1(C(O[C@@H]([C@H]([C@@H]1O)O)COC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)Oc1cc2oc(=O)ccc2cc1OC)OC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
• 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]1OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3/t9-,10-,15+,17-,18-,19+,20+,21+,22-,23+,24+,25+,26?,27?,28?/m0/s1
• InChIKey: LLQBCHODNVGKSF-XVGOEHKVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272878
• PubChem CID: 16407120

理论计算性质

• Acid pKa: 11.857711
• 质子受体: 16
• 质子供体: 8
• LogD (pH = 5.5): -2.3937967
• LogD (pH = 7.4): -2.3938115
• Log P: -2.3937964
• 摩尔折射率: 143.8763 cm^3
• 极化性: 58.81629 Å^3
• 极化表面积: 252.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds