3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone

• ChemBase编号: 129181
• 分子式: C34H22O22
• 平均质量: 782.52528
• 单一同位素质量: 782.06027234
• SMILES: C1C2C(C(C(C(O2)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c3c4c2c(=O)oc2c(c(c(c5c(c(c(cc5C(=O)O1)O)O)O)c(c42)c(=O)o3)O)O)O)O)O)O)O
• Canonical SMILES: OC1OC2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)OC2C(C1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O
• InChI: InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2
• InChIKey: IQHIEHIKNWLKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^2,^7.0^1^0,^1^5.0^1^9,^2^4.0^2^5,^3^4.0^2^8,^3^3.0^3^2,^3^7]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
• IUPAC传统名: 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^2,^7.0^1^0,^1^5.0^1^9,^2^4.0^2^5,^3^4.0^2^8,^3^3.0^3^2,^3^7]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
• 别名: 4,6-(S,S)-Gallagyl-D-glucose; Punicalin

登记号

• CAS号: 65995-64-4
• PubChem SID: 162223478
• PubChem CID: 5388496
• 维基百科标题: Punicalin

理论计算性质

• Acid pKa: 5.1183634
• 质子受体: 18
• 质子供体: 13
• LogD (pH = 5.5): 0.84406036
• LogD (pH = 7.4): -2.097457
• Log P: 1.50055
• 摩尔折射率: 176.2168 cm^3
• 极化性: 70.71714 Å^3
• 极化表面积: 377.42 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false