20-cyano-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethylicosa-5,8,11,14-tetraenamide

• ChemBase ID: 128678
• Molecular Formular: C26H42N2O2
• Molecular Mass: 414.62388
• Monoisotopic Mass: 414.32462859
• SMILES: C[C@H](CO)NC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C(C)(C)CCCCC#N
• Canonical SMILES: OC[C@H](NC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C(CCCCC#N)(C)C)C
• InChI: InChI=1S/C26H42N2O2/c1-24(23-29)28-25(30)19-15-12-10-8-6-4-5-7-9-11-13-16-20-26(2,3)21-17-14-18-22-27/h4-5,8-11,16,20,24,29H,6-7,12-15,17-19,21,23H2,1-3H3,(H,28,30)/t24-/m1/s1
• InChIKey: WZQHSBKOWZOASP-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-cyano-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethylicosa-5,8,11,14-tetraenamide
• IUPAC Traditional name: 20-cyano-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethylicosa-5,8,11,14-tetraenamide
• Synonyms: O-1812

Database IDs

• CAS Number: 342882-77-3
• PubChem SID: 162222984
• PubChem CID: 9823107; 71308248
• Wikipedia Title: O-1812

CALCULATED PROPERTIES

• Acid pKa: 15.0486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.499718
• LogD (pH = 7.4): 5.499719
• Log P: 5.499719
• Molar Refractivity: 131.6534 cm^3
• Polarizability: 49.34395 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false