(3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid

• ChemBase ID: 5376
• Molecular Formular: C18H34O5
• Molecular Mass: 330.45956
• Monoisotopic Mass: 330.24062419
• SMILES: OC(=O)C[C@H](C)C[C@@H](C)C[C@H](C)CCCC[C@H](O)[C@@H](CO)C=O
• Canonical SMILES: OC[C@H]([C@H](CCCC[C@H](C[C@@H](C[C@H](CC(=O)O)C)C)C)O)C=O
• InChI: InChI=1S/C18H34O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h11,13-17,20-21H,4-10,12H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,17+/m1/s1
• InChIKey: IXYKBBOQNSGWJZ-JJTUDDRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid
• IUPAC Traditional name: (3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid
• Synonyms: (3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIMETHYLTETRADECANOIC ACID

Database IDs

• PubChem SID: 160968805; 99444211
• PubChem CID: 10062720

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0772905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2194848
• LogD (pH = 7.4): 0.48244807
• Log P: 2.7810488
• Molar Refractivity: 90.1321 cm^3
• Polarizability: 35.726177 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -3.63
• Solubility (Water): 7.69e-02 g/l

DETAILS

DrugBank - DB07740

Drug information: experimental