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 ID: 119470
• Molecular Formular: C28H35KO10
• Molecular Mass: 570.6698
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

Database IDs

• PubChem SID: 162107820
• PubChem CID: 52997031

CALCULATED PROPERTIES

• Acid pKa: 3.737375
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.032218907
• LogD (pH = 7.4): -3.3607886
• Log P: 2.90728
• Molar Refractivity: 145.6123 cm^3
• Polarizability: 52.742043 Å^3
• Polar Surface Area: 156.33 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: K+