potassium 4-{[(1R,2R,4aR,5R,8aS)-1-{[(3-carboxypropanoyl)oxy]methyl}-1,4a-dimethyl-6-methylidene-5-[(E)-2-(2-oxo-2,5-dihydrofuran-3-yl)ethenyl]-decahydronaphthalen-2-yl]oxy}-4-oxobutanoate

• ChemBase编号: 119470
• 分子式: C28H35KO10
• 平均质量: 570.6698
• 单一同位素质量: 570.186729
• SMILES: [C@]12([C@@H]([C@@]([C@H](OC(=O)CCC(=O)[O-])CC2)(COC(=O)CCC(=O)O)C)CCC(=C)[C@H]1/C=C/C1=CCOC1=O)C.[K+]
• Canonical SMILES: [O-]C(=O)CCC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)COC(=O)CCC(=O)O)CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C.[K+]
• InChI: InChI=1S/C28H36O10.K/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30;/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32);/q;+1/p-1/b6-5+;/t19-,20+,21-,27+,28+;/m1./s1
• InChIKey: ASSFASHREXZFDB-IPPKWHAOSA-M

名称和登记号

名称

• IUPAC标准名: potassium 4-{[(1R,2R,4aR,5R,8aS)-1-{[(3-carboxypropanoyl)oxy]methyl}-1,4a-dimethyl-6-methylidene-5-[(E)-2-(2-oxo-2,5-dihydrofuran-3-yl)ethenyl]-decahydronaphthalen-2-yl]oxy}-4-oxobutanoate
• IUPAC传统名: potassium 4-{[(1R,2R,4aR,5R,8aS)-1-{[(3-carboxypropanoyl)oxy]methyl}-1,4a-dimethyl-6-methylidene-5-[(E)-2-(2-oxo-5H-furan-3-yl)ethenyl]-hexahydro-2H-naphthalen-2-yl]oxy}-4-oxobutanoate
• 别名: potassium 4-(((1R,2R,4aR,5R,8aS)-1-(((3-carboxypropanoyl)oxy)methyl)-1,4a-dimethyl-6-methylene-5-((E)-2-(2-oxo-2,5-dihydrofuran-3-yl)vinyl)decahydronaphthalen-2-yl)oxy)-4-oxobutanoate

登记号

• PubChem SID: 162107820
• PubChem CID: 52997031

理论计算性质

• Acid pKa: 3.737375
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.032218907
• LogD (pH = 7.4): -3.3607886
• Log P: 2.90728
• 摩尔折射率: 145.6123 cm^3
• 极化性: 52.742043 Å^3
• 极化表面积: 156.33 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: K+