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

• ChemBase ID: 189310
• Molecular Formular: C37H66N2O5
• Molecular Mass: 618.93034
• Monoisotopic Mass: 618.49717322
• SMILES: C(C(=O)O)(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)C(C)C.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(C(=O)O)C(C)C)O
• InChI: InChI=1S/C25H43NO5.C12H23N/c1-4-5-8-11-20(27)16-14-19-15-17-22(28)21(19)12-9-6-7-10-13-23(29)26-24(18(2)3)25(30)31;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h14,16,18-21,24,27H,4-13,15,17H2,1-3H3,(H,26,29)(H,30,31);11-13H,1-10H2/b16-14+;/t19-,20-,21+,24?;/m0./s1
• InChIKey: XIHNECVYELPFAA-ZPDZGONISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245220
• PubChem CID: 44662162

CALCULATED PROPERTIES

• Acid pKa: 4.2056465
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7776601
• LogD (pH = 7.4): 2.0614038
• Log P: 5.0910254
• Molar Refractivity: 123.173 cm^3
• Polarizability: 48.222736 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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