sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

• ChemBase ID: 167821
• Molecular Formular: C19H29NaO5
• Molecular Mass: 360.42033
• Monoisotopic Mass: 360.19126831
• SMILES: C1[C@H](C=C2[C@H]([C@H]1O)[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C.[Na+]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](C[C@@H]([C@H]12)O)C.[Na+]
• InChI: InChI=1S/C19H30O5.Na/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24;/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24);/q;+1/p-1/t11-,12-,14+,15+,16-,17-,19-;/m0./s1
• InChIKey: RBIXDWORWZRXAF-WQWDMWLPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
• IUPAC Traditional name: sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
• Synonyms: 3,5-Dihydroxy-7-(8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)heptenoate Acid Sodium Salt; [1S-[1α(βS*,δS*),2β,6β,8β,8aα]]-1,2,6,7,8,8a-hexahydro-β,δ,8-trihydroxy-2,6-dimethyl-1-naphthaleneheptanoic Acid Monosodium Salt; Des(2-methylbutyryl) Lovastatin Hydroxy Acid Sodium Salt

Database IDs

• CAS Number: 132294-94-1
• PubChem SID: 162261954
• PubChem CID: 45359015

CALCULATED PROPERTIES

• Acid pKa: 4.212304
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19855332
• LogD (pH = 7.4): -1.916551
• Log P: 1.1084996
• Molar Refractivity: 104.5578 cm^3
• Polarizability: 36.06168 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D452850

An impurity of Simvastatin and Lovastatin.