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

• ChemBase ID: 187038
• Molecular Formular: C31H48N2O4
• Molecular Mass: 512.72382
• Monoisotopic Mass: 512.36140803
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)c1ccccc1OC)O
• InChI: InChI=1S/C31H48N2O4/c1-3-4-7-12-26(34)19-17-25-18-20-29(35)27(25)13-8-5-6-9-16-31(36)33-23-21-32(22-24-33)28-14-10-11-15-30(28)37-2/h10-11,14-15,17,19,25-27,34H,3-9,12-13,16,18,20-24H2,1-2H3/b19-17+/t25-,26-,27+/m0/s1
• InChIKey: UVHKEAGGBWIUQU-RLHPCOBESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242948
• PubChem CID: 16396719

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.9607964
• LogD (pH = 7.4): 5.9610243
• Log P: 5.961027
• Molar Refractivity: 151.5074 cm^3
• Polarizability: 58.387672 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds