2-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}pentanedioic acid

• ChemBase ID: 187294
• Molecular Formular: C25H41NO7
• Molecular Mass: 467.59554
• Monoisotopic Mass: 467.28830266
• SMILES: C(=O)(C(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)CCC(=O)O)O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(C(=O)O)CCC(=O)O)O
• InChI: InChI=1S/C25H41NO7/c1-2-3-6-9-19(27)14-12-18-13-16-22(28)20(18)10-7-4-5-8-11-23(29)26-21(25(32)33)15-17-24(30)31/h12,14,18-21,27H,2-11,13,15-17H2,1H3,(H,26,29)(H,30,31)(H,32,33)/b14-12+/t18-,19-,20+,21?/m0/s1
• InChIKey: JVRIKPRMMKCTQA-IAJZFHSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}pentanedioic acid
• IUPAC Traditional name: 2-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}pentanedioic acid

Database IDs

• PubChem SID: 164243204
• PubChem CID: 16396787

CALCULATED PROPERTIES

• Acid pKa: 3.622278
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.83535177
• LogD (pH = 7.4): -2.4219952
• Log P: 3.8503795
• Molar Refractivity: 124.9678 cm^3
• Polarizability: 48.79147 Å^3
• Polar Surface Area: 141.0 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds