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

• ChemBase ID: 186663
• Molecular Formular: C25H44N2O3
• Molecular Mass: 420.62846
• Monoisotopic Mass: 420.33519328
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CCN(CC1)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)C)O
• InChI: InChI=1S/C25H44N2O3/c1-3-4-7-10-22(28)15-13-21-14-16-24(29)23(21)11-8-5-6-9-12-25(30)27-19-17-26(2)18-20-27/h13,15,21-23,28H,3-12,14,16-20H2,1-2H3/b15-13+/t21-,22-,23+/m0/s1
• InChIKey: UNYGZEPGZXFKQW-APBSARFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242573
• PubChem CID: 11873362

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6625726
• LogD (pH = 7.4): 4.064758
• Log P: 4.227578
• Molar Refractivity: 124.5457 cm^3
• Polarizability: 48.50234 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds