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

• ChemBase ID: 189003
• Molecular Formular: C27H46N2O5
• Molecular Mass: 478.66454
• Monoisotopic Mass: 478.34067258
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)CC1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)C(=O)OCC)O
• InChI: InChI=1S/C27H46N2O5/c1-3-5-8-11-23(30)16-14-22-15-17-25(31)24(22)12-9-6-7-10-13-26(32)28-18-20-29(21-19-28)27(33)34-4-2/h14,16,22-24,30H,3-13,15,17-21H2,1-2H3/b16-14+/t22-,23+,24+/m0/s1
• InChIKey: NTGYFRAAGSANQU-LRFPTLAFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244913
• PubChem CID: 16397232

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.43057
• LogD (pH = 7.4): 4.4305716
• Log P: 4.4305716
• Molar Refractivity: 135.1891 cm^3
• Polarizability: 52.570114 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds