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

• ChemBase ID: 189252
• Molecular Formular: C37H52N2O3
• Molecular Mass: 572.82038
• Monoisotopic Mass: 572.39779353
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C37H52N2O3/c1-2-3-8-19-33(40)24-22-30-23-25-35(41)34(30)20-13-4-5-14-21-36(42)38-26-28-39(29-27-38)37(31-15-9-6-10-16-31)32-17-11-7-12-18-32/h6-7,9-12,15-18,22,24,30,33-34,37,40H,2-5,8,13-14,19-21,23,25-29H2,1H3/b24-22+/t30-,33-,34+/m0/s1
• InChIKey: DPRQHHRPINNTDA-GAMWWGDMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245162
• PubChem CID: 16397287

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.052645
• LogD (pH = 7.4): 7.531104
• Log P: 7.7362914
• Molar Refractivity: 173.4411 cm^3
• Polarizability: 67.72343 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds