4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 187554
• Molecular Formular: C36H64N2O5
• Molecular Mass: 604.90376
• Monoisotopic Mass: 604.48152316
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCCC(=O)O.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCC(=O)O)O
• InChI: InChI=1S/C24H41NO5.C12H23N/c1-2-3-6-10-20(26)16-14-19-15-17-22(27)21(19)11-7-4-5-8-12-23(28)25-18-9-13-24(29)30;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h14,16,19-21,26H,2-13,15,17-18H2,1H3,(H,25,28)(H,29,30);11-13H,1-10H2/b16-14+;/t19-,20-,21+;/m0./s1
• InChIKey: RQIZLYTXDGCQAE-KXLSEKTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: 4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}butanoic acid; dicha

Database IDs

• PubChem SID: 164243464
• PubChem CID: 52993523

CALCULATED PROPERTIES

• Acid pKa: 4.471237
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0941772
• LogD (pH = 7.4): 1.3283362
• Log P: 4.16044
• Molar Refractivity: 119.1379 cm^3
• Polarizability: 46.3843 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Dicyclohexylamine
• Classification: Rare Derivatives of Natural Compounds