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

• ChemBase ID: 187527
• Molecular Formular: C24H43NO4
• Molecular Mass: 409.60252
• Monoisotopic Mass: 409.31920886
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCCOC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCOC)O
• InChI: InChI=1S/C24H43NO4/c1-3-4-7-11-21(26)16-14-20-15-17-23(27)22(20)12-8-5-6-9-13-24(28)25-18-10-19-29-2/h14,16,20-22,26H,3-13,15,17-19H2,1-2H3,(H,25,28)/b16-14+/t20-,21-,22+/m0/s1
• InChIKey: SVIXFVXVFZFGKC-CPLSZTBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243437
• PubChem CID: 11873552

CALCULATED PROPERTIES

• Acid pKa: 15.788663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.169765
• LogD (pH = 7.4): 4.169767
• Log P: 4.169767
• Molar Refractivity: 119.5078 cm^3
• Polarizability: 46.553165 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds