dilithium(1+) ion potassium 6-{[(6aR,6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylate

• ChemBase编号: 182691
• 分子式: C42H59KLi2O16
• 平均质量: 872.88856
• 单一同位素质量: 872.37602659
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2C[C@@](C(=O)[O-])(CC1)C)C)C)(CCC1[C@@]3(CCC(C1(C)C)OC1C(C(C(C(O1)C(=O)[O-])O)O)OC1OC(C(C(C1O)O)O)C(=O)[O-])C)C.[K+].[Li+].[Li+]
• Canonical SMILES: OC1C(OC2OC(C(=O)[O-])C(C(C2O)O)O)C(OC(C1O)C(=O)[O-])OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2C(=O)C=C2[C@@]1(C)CC[C@@]1(C2C[C@](C)(CC1)C(=O)[O-])C)C)C.[Li+].[Li+].[K+]
• InChI: InChI=1S/C42H62O16.K.2Li/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;;/q;3*+1/p-3/t19?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,34?,35?,38-,39+,40+,41-,42-;;;/m1.../s1
• InChIKey: BKZVXDDLMMVSGY-QCCSRTONSA-K

名称和登记号

名称

• IUPAC标准名: dilithium(1+) ion potassium 6-{[(6aR,6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylate
• IUPAC传统名: dilithium(1+) ion potassium 6-{[(6aR,6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-5-[(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylate

登记号

• PubChem SID: 164238601
• PubChem CID: 16395511

理论计算性质

• Acid pKa: 2.961005
• 质子受体: 16
• 质子供体: 5
• LogD (pH = 5.5): -2.329018
• LogD (pH = 7.4): -6.5692225
• Log P: 3.1302059
• 摩尔折射率: 231.3412 cm^3
• 极化性: 80.20563 Å^3
• 极化表面积: 275.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 Li+, K+
• 分类: Rare Derivatives of Natural Compounds