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

• ChemBase ID: 198616
• Molecular Formular: C26H46N2O4
• Molecular Mass: 450.65444
• Monoisotopic Mass: 450.34575796
• SMILES: C(=C\[C@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCN1CCOCC1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCN1CCOCC1)O
• InChI: InChI=1S/C26H46N2O4/c1-2-3-6-9-23(29)14-12-22-13-15-25(30)24(22)10-7-4-5-8-11-26(31)27-16-17-28-18-20-32-21-19-28/h12,14,22-24,29H,2-11,13,15-21H2,1H3,(H,27,31)/b14-12+/t22-,23+,24+/m0/s1
• InChIKey: ZVUHWOSJRCZGGC-KLJQYYAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254526
• PubChem CID: 16399212

CALCULATED PROPERTIES

• Acid pKa: 15.736101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.161837
• LogD (pH = 7.4): 3.9291458
• Log P: 3.9569266
• Molar Refractivity: 130.6925 cm^3
• Polarizability: 51.03508 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds