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

• ChemBase ID: 187088
• Molecular Formular: C27H48N2O4
• Molecular Mass: 464.68102
• Monoisotopic Mass: 464.36140803
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCCN1CCOCC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCN1CCOCC1)O
• InChI: InChI=1S/C27H48N2O4/c1-2-3-6-10-24(30)15-13-23-14-16-26(31)25(23)11-7-4-5-8-12-27(32)28-17-9-18-29-19-21-33-22-20-29/h13,15,23-25,30H,2-12,14,16-22H2,1H3,(H,28,32)/b15-13+/t23-,24-,25+/m0/s1
• InChIKey: WRETVLSXAPXKOW-IRIOAYRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242998
• PubChem CID: 16396731

CALCULATED PROPERTIES

• Acid pKa: 15.825745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.503721
• LogD (pH = 7.4): 3.8702247
• Log P: 4.016886
• Molar Refractivity: 135.5579 cm^3
• Polarizability: 52.87653 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds