(2R,3R)-2-{7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase ID: 188825
• Molecular Formular: C31H47ClN2O3
• Molecular Mass: 531.16948
• Monoisotopic Mass: 530.32752105
• SMILES: N1(c2cc(ccc2C)Cl)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)c1cc(Cl)ccc1C)O
• InChI: InChI=1S/C31H47ClN2O3/c1-3-4-7-10-27(35)17-14-25-15-18-30(36)28(25)11-8-5-6-9-12-31(37)34-21-19-33(20-22-34)29-23-26(32)16-13-24(29)2/h13-14,16-17,23,25,27-28,35H,3-12,15,18-22H2,1-2H3/b17-14+/t25-,27+,28+/m0/s1
• InChIKey: SWQUUIOQUKQVSV-WVIVURICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-{7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-2-{7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

Database IDs

• PubChem SID: 164244735
• PubChem CID: 16397195

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.2360816
• LogD (pH = 7.4): 7.2361636
• Log P: 7.2361646
• Molar Refractivity: 154.8902 cm^3
• Polarizability: 59.491104 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds