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

• ChemBase ID: 186506
• Molecular Formular: C41H66N2O5
• Molecular Mass: 666.97314
• Monoisotopic Mass: 666.49717322
• SMILES: C(C(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)c1ccccc1)C(=O)O.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(c1ccccc1)CC(=O)O)O
• InChI: InChI=1S/C29H43NO5.C12H23N/c1-2-3-7-14-24(31)19-17-22-18-20-27(32)25(22)15-10-4-5-11-16-28(33)30-26(21-29(34)35)23-12-8-6-9-13-23;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6,8-9,12-13,17,19,22,24-26,31H,2-5,7,10-11,14-16,18,20-21H2,1H3,(H,30,33)(H,34,35);11-13H,1-10H2/b19-17+;/t22-,24-,25+,26?;/m0./s1
• InChIKey: LSAABBJSZDFPOZ-RPAMEUCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242416
• PubChem CID: 52993466

CALCULATED PROPERTIES

• Acid pKa: 4.497618
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.6137433
• LogD (pH = 7.4): 2.845108
• Log P: 5.6560187
• Molar Refractivity: 138.6657 cm^3
• Polarizability: 54.12258 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