14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,16,24-triol

• ChemBase编号: 129278
• 分子式: C28H24O4
• 平均质量: 424.48776
• 单一同位素质量: 424.16745925
• SMILES: C1Cc2c(ccc(c2)O)c2c(cc(CCc3cc(c(cc3)O)Oc3ccc1cc3)cc2)O
• Canonical SMILES: Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(CCc3ccc2c(O)c3)ccc1O
• InChI: InChI=1S/C28H24O4/c29-22-9-13-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-26(28)30)2-1-19-6-12-25(24)27(31)15-19/h4-7,9-17,29-31H,1-3,8H2
• InChIKey: JMKSVONWZFVEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-oxapentacyclo[20.2.2.2^1^0,^1^3.1^1^5,^1^9.0^2,^7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,16,24-triol
• IUPAC传统名: 14-oxapentacyclo[20.2.2.2^1^0,^1^3.1^1^5,^1^9.0^2,^7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,16,24-triol
• 别名: Riccardin C

登记号

• PubChem SID: 162223572
• PubChem CID: 10070992
• Chemspider ID: 8246532
• 维基百科标题: Riccardin_C

理论计算性质

• Acid pKa: 8.687372
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 7.309262
• LogD (pH = 7.4): 7.287698
• Log P: 7.309542
• 摩尔折射率: 125.9961 cm^3
• 极化性: 49.377125 Å^3
• 极化表面积: 69.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false