7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

• ChemBase编号: 126446
• 分子式: C41H26O26
• 平均质量: 934.62954
• 单一同位素质量: 934.07123095
• SMILES: C1C2C(C3C4C(c5c(c(c(c(c5C(=O)O4)c4c(c(c(c(c4C(=O)O3)c3c(c(c(cc3C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O
• Canonical SMILES: O=C1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)OC2C(O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O
• InChI: InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2
• InChIKey: UDYKDZHZAKSYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^3^8,^4^2.0^2,^2^0.0^5,^1^0.0^1^1,^1^6.0^2^3,^2^8.0^3^3,^4^5.0^3^4,^3^9]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
• IUPAC传统名: castalagin
• 别名: Vescalagin (treatment); Castalagin

登记号

• CAS号: 24312-00-3
• PubChem SID: 162220780
• PubChem CID: 3002104; 168165
• CHEMBL: 607711
• 维基百科标题: Castalagin

理论计算性质

• Acid pKa: 7.1394806
• 质子受体: 21
• 质子供体: 16
• LogD (pH = 5.5): 2.0160851
• LogD (pH = 7.4): 1.3745345
• Log P: 2.0259335
• 摩尔折射率: 212.6865 cm^3
• 极化性: 84.13742 Å^3
• 极化表面积: 455.18 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false