7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(4-hydroxyphenyl)ethyl]heptanamide

• ChemBase ID: 187346
• Molecular Formular: C28H43NO4
• Molecular Mass: 457.64532
• Monoisotopic Mass: 457.31920886
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccc(cc1)O)O
• InChI: InChI=1S/C28H43NO4/c1-2-3-6-9-24(30)18-14-23-15-19-27(32)26(23)10-7-4-5-8-11-28(33)29-21-20-22-12-16-25(31)17-13-22/h12-14,16-18,23-24,26,30-31H,2-11,15,19-21H2,1H3,(H,29,33)/b18-14+/t23-,24-,26+/m0/s1
• InChIKey: UUTGYABDLJLHEO-FAYKSAANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(4-hydroxyphenyl)ethyl]heptanamide
• IUPAC Traditional name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(4-hydroxyphenyl)ethyl]heptanamide

Database IDs

• PubChem SID: 164243256
• PubChem CID: 16396801

CALCULATED PROPERTIES

• Acid pKa: 9.504587
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.866308
• LogD (pH = 7.4): 5.8629713
• Log P: 5.8663516
• Molar Refractivity: 134.9474 cm^3
• Polarizability: 52.37781 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds