(1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

• ChemBase编号: 129177
• 分子式: C27H22O18
• 平均质量: 634.45278
• 单一同位素质量: 634.08061386
• SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2c2c(O)c(O)c(O)c3[C@H](O)[C@H]1OC(=O)c23
• Canonical SMILES: OC[C@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@@H]1[C@@H](O)c3c(O)c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1
• InChIKey: TXPZOUVETLGUPE-MEZSAOBOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^5,^1^8.0^6,^1^1]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate
• IUPAC传统名: (1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^5,^1^8.0^6,^1^1]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate
• 别名: Punicacortein A

登记号

• PubChem SID: 162223474
• PubChem CID: 14035447
• Chemspider ID: 16738325
• 维基百科标题: Punicacortein_A

理论计算性质

• Acid pKa: 7.3730254
• 质子受体: 15
• 质子供体: 12
• LogD (pH = 5.5): 0.10301336
• LogD (pH = 7.4): -0.27414638
• Log P: 0.10876672
• 摩尔折射率: 143.0007 cm^3
• 极化性: 56.062794 Å^3
• 极化表面积: 321.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false