4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36(48),37,39,43,46-pentadecaene-9,17,30,35,42-pentone

• ChemBase编号: 125704
• 分子式: C41H26O26
• 平均质量: 934.62954
• 单一同位素质量: 934.07123095
• SMILES: C1C2C(C3C(C(O2)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O3)O)O)O)O)O)O)OC(=O)c2cc(c(c3c2c2c(c(c(cc2c(=O)o3)O)Oc2c(c(c(cc2C(=O)O1)O)O)O)O)O)O
• Canonical SMILES: OC1OC2COC(=O)c3cc(O)c(c(c3Oc3c(c4c5c(C(=O)OC2C2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c5oc(=O)c4cc3O)O)O)O)O
• InChI: InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2
• InChIKey: OAZHOQDMOPZBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.0^3,^8.0^1^2,^3^3.0^1^5,^3^2.0^1^8,^2^3.0^2^4,^2^9.0^4^0,^4^8.0^4^3,^4^7]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36(48),37,39,43,46-pentadecaene-9,17,30,35,42-pentone
• IUPAC传统名: 4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.0^3,^8.0^1^2,^3^3.0^1^5,^3^2.0^1^8,^2^3.0^2^4,^2^9.0^4^0,^4^8.0^4^3,^4^7]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36(48),37,39,43,46-pentadecaene-9,17,30,35,42-pentone
• 别名: Alnusiin

登记号

• CAS号: 78836-99-4
• PubChem SID: 162220054
• PubChem CID: 5281709; 6267370
• Chemspider ID: 4445026
• 维基百科标题: Alnusiin

理论计算性质

• Acid pKa: 5.797775
• 质子受体: 20
• 质子供体: 14
• LogD (pH = 5.5): 2.9242952
• LogD (pH = 7.4): 0.72984993
• Log P: 3.1054134
• 摩尔折射率: 211.1052 cm^3
• 极化性: 83.07152 Å^3
• 极化表面积: 433.18 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false