7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide

• ChemBase ID: 188752
• Molecular Formular: C28H43NO3
• Molecular Mass: 441.64592
• Monoisotopic Mass: 441.32429424
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCc1ccccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccccc1)O
• InChI: InChI=1S/C28H43NO3/c1-2-3-7-14-25(30)19-17-24-18-20-27(31)26(24)15-10-4-5-11-16-28(32)29-22-21-23-12-8-6-9-13-23/h6,8-9,12-13,17,19,24-26,30H,2-5,7,10-11,14-16,18,20-22H2,1H3,(H,29,32)/b19-17+/t24-,25-,26+/m0/s1
• InChIKey: COGZGMNTPXRPRY-NUFLADBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
• IUPAC Traditional name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide

Database IDs

• PubChem SID: 164244662
• PubChem CID: 16397180

CALCULATED PROPERTIES

• Acid pKa: 15.847844
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.169916
• LogD (pH = 7.4): 6.169917
• Log P: 6.169917
• Molar Refractivity: 132.9665 cm^3
• Polarizability: 51.787308 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds