(10R,15R,16S)-16-{[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one

• ChemBase编号: 119726
• 分子式: C29H32O13
• 平均质量: 588.55658
• 单一同位素质量: 588.18429108
• SMILES: [C@@H]12[C@@H](c3c([C@H](C1C(=O)OC2)c1cc(c(c(c1)OC)O)OC)cc1c(c3)OCO1)O[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C)O)O
• Canonical SMILES: COc1cc(cc(c1O)OC)[C@H]1C2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C
• InChI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22?,24-,25-,26-,27-,29-/m1/s1
• InChIKey: VJJPUSNTGOMMGY-IZHBFPNNSA-N

名称和登记号

名称

• IUPAC标准名: (10R,15R,16S)-16-{[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1,3(7),8-trien-12-one
• IUPAC传统名: (10R,15R,16S)-16-{[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1,3(7),8-trien-12-one
• 别名: (5R,8aR,9S)-9-(((2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6 (8H)-one

登记号

• PubChem SID: 162108090
• PubChem CID: 16394664

理论计算性质

• Acid pKa: 9.329948
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 1.1603667
• LogD (pH = 7.4): 1.155394
• Log P: 1.1604304
• 摩尔折射率: 139.0212 cm^3
• 极化性: 55.93246 Å^3
• 极化表面积: 160.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds