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

• ChemBase ID: 186635
• Molecular Formular: C26H40N2O3
• Molecular Mass: 428.6074
• Monoisotopic Mass: 428.30389315
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCc1ccncc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccncc1)O
• InChI: InChI=1S/C26H40N2O3/c1-2-3-6-9-23(29)14-12-22-13-15-25(30)24(22)10-7-4-5-8-11-26(31)28-20-21-16-18-27-19-17-21/h12,14,16-19,22-24,29H,2-11,13,15,20H2,1H3,(H,28,31)/b14-12+/t22-,23-,24+/m0/s1
• InChIKey: XVILTHUAMWZVDG-ZODVMDDVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242545
• PubChem CID: 11870683

CALCULATED PROPERTIES

• Acid pKa: 15.285178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5538955
• LogD (pH = 7.4): 4.661962
• Log P: 4.6635833
• Molar Refractivity: 126.0546 cm^3
• Polarizability: 49.03072 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds