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

• ChemBase ID: 187175
• Molecular Formular: C25H39NO4
• Molecular Mass: 417.58146
• Monoisotopic Mass: 417.28790873
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCc1occc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccco1)O
• InChI: InChI=1S/C25H39NO4/c1-2-3-6-10-21(27)16-14-20-15-17-24(28)23(20)12-7-4-5-8-13-25(29)26-19-22-11-9-18-30-22/h9,11,14,16,18,20-21,23,27H,2-8,10,12-13,15,17,19H2,1H3,(H,26,29)/b16-14+/t20-,21-,23+/m0/s1
• InChIKey: VPMDEJHHEPSXQO-DXJYLSMCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243085
• PubChem CID: 11873471

CALCULATED PROPERTIES

• Acid pKa: 13.761761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.941502
• LogD (pH = 7.4): 4.941502
• Log P: 4.9415026
• Molar Refractivity: 120.6024 cm^3
• Polarizability: 46.79236 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds