(10R,11R,15R,16R)-16-{[(2S,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one

• ChemBase编号: 205846
• 分子式: C30H34O13
• 平均质量: 602.58316
• 单一同位素质量: 602.19994115
• SMILES: [C@@H]12[C@H](c3c([C@H]([C@H]1C(=O)OC2)c1cc(c(c(c1)OC)OC)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(c1OC)OC)[C@H]1[C@H]2C(=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/C30H34O13/c1-12-37-10-21-28(41-12)24(31)25(32)30(42-21)43-26-15-8-18-17(39-11-40-18)7-14(15)22(23-16(26)9-38-29(23)33)13-5-19(34-2)27(36-4)20(6-13)35-3/h5-8,12,16,21-26,28,30-32H,9-11H2,1-4H3/t12-,16-,21+,22+,23-,24+,25+,26-,28+,30-/m0/s1
• InChIKey: IEPCYJLTAGEWNI-LCJUQTKBSA-N

名称和登记号

名称

• IUPAC标准名: (10R,11R,15R,16R)-16-{[(2S,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4,5-trimethoxyphenyl)-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,11R,15R,16R)-16-{[(2S,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1,3(7),8-trien-12-one

登记号

• PubChem SID: 164261756
• PubChem CID: 16401462

理论计算性质

• Acid pKa: 12.275141
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 1.3063245
• LogD (pH = 7.4): 1.3063188
• Log P: 1.3063245
• 摩尔折射率: 143.5035 cm^3
• 极化性: 57.822758 Å^3
• 极化表面积: 149.83 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 Derivatives of Natural Compounds