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

• ChemBase ID: 187006
• Molecular Formular: C33H50N2O3
• Molecular Mass: 522.7617
• Monoisotopic Mass: 522.38214347
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)C/C=C/c1ccccc1)O
• InChI: InChI=1S/C33H50N2O3/c1-2-3-7-16-30(36)21-19-29-20-22-32(37)31(29)17-10-4-5-11-18-33(38)35-26-24-34(25-27-35)23-12-15-28-13-8-6-9-14-28/h6,8-9,12-15,19,21,29-31,36H,2-5,7,10-11,16-18,20,22-27H2,1H3/b15-12+,21-19+/t29-,30-,31+/m0/s1
• InChIKey: NJVWWWQADCHEKH-PCJUZHNZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242916
• PubChem CID: 16396712

CALCULATED PROPERTIES

• Polarizability: 61.63785 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.455401
• LogD (pH = 7.4): 6.5017
• Log P: 6.561967
• Molar Refractivity: 159.4769 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds