(2R,3R)-2-{7-[4-(furan-2-carbonyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase ID: 192355
• Molecular Formular: C29H44N2O5
• Molecular Mass: 500.67006
• Monoisotopic Mass: 500.32502252
• SMILES: C(=O)(N1CCN(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)CC1)c1occc1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)C(=O)c1ccco1)O
• InChI: InChI=1S/C29H44N2O5/c1-2-3-6-10-24(32)16-14-23-15-17-26(33)25(23)11-7-4-5-8-13-28(34)30-18-20-31(21-19-30)29(35)27-12-9-22-36-27/h9,12,14,16,22-25,32H,2-8,10-11,13,15,17-21H2,1H3/b16-14+/t23-,24+,25+/m0/s1
• InChIKey: ZFAJABLUVTWCJB-OCDGACMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-{7-[4-(furan-2-carbonyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-2-{7-[4-(furan-2-carbonyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

Database IDs

• PubChem SID: 164248265
• PubChem CID: 16397834

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.368892
• LogD (pH = 7.4): 4.3688936
• Log P: 4.3688936
• Molar Refractivity: 141.8783 cm^3
• Polarizability: 54.445263 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds