calcium 3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]cyclohexane-1-carboxylate

Systemtic Name: calcium 3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]cyclohexane-1-carboxylate Openeye Name: calcium 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]cyclohexanecarboxylate CAS Name: calcium 3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-cyclohexanecarboxylate IUPAC Name: calcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylate Traditional Name: calcium 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]cyclohexanecarboxylate Formula: C26H44CaN2O10 MolecularWeight: 584.71296

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)C(C(=O)NC1CCCC(C1)C(=O)[O-])O.CC(C)(CO)C(C(=O)NC1CCCC(C1)C(=O)[O-])O.[Ca+2]

Isomeric SMILES

CC(C)(CO)C(C(=O)NC1CCCC(C1)C(=O)[O-])O.CC(C)(CO)C(C(=O)NC1CCCC(C1)C(=O)[O-])O.[Ca+2]

InChI

InChI=1S/2C13H23NO5.Ca/c2*1-13(2,7-15)10(16)11(17)14-9-5-3-4-8(6-9)12(18)19;/h2*8-10,15-16H,3-7H2,1-2H3,(H,14,17)(H,18,19);/q;;+2/p-2