ethyl 1-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}piperidine-4-carboxylate

• ChemBase ID: 200178
• Molecular Formular: C28H47NO5
• Molecular Mass: 477.67648
• Monoisotopic Mass: 477.34542361
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCC(CC1)C(=O)OCC)O
• InChI: InChI=1S/C28H47NO5/c1-3-5-8-11-24(30)16-14-22-15-17-26(31)25(22)12-9-6-7-10-13-27(32)29-20-18-23(19-21-29)28(33)34-4-2/h14,16,22-25,30H,3-13,15,17-21H2,1-2H3/b16-14+/t22-,24+,25+/m0/s1
• InChIKey: ILLBDOAMKBGPOC-SDBJLCRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}piperidine-4-carboxylate

Database IDs

• PubChem SID: 164256088
• PubChem CID: 16399577

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.956268
• LogD (pH = 7.4): 4.956271
• Log P: 4.956271
• Molar Refractivity: 136.3952 cm^3
• Polarizability: 53.267612 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds