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

• ChemBase ID: 187039
• Molecular Formular: C26H45NO5
• Molecular Mass: 451.6392
• Monoisotopic Mass: 451.32977355
• SMILES: C(C(=O)O)(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)C(CC)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(C(CC)C)C(=O)O)O
• InChI: InChI=1S/C26H45NO5/c1-4-6-9-12-21(28)17-15-20-16-18-23(29)22(20)13-10-7-8-11-14-24(30)27-25(26(31)32)19(3)5-2/h15,17,19-22,25,28H,4-14,16,18H2,1-3H3,(H,27,30)(H,31,32)/b17-15+/t19?,20-,21-,22+,25?/m0/s1
• InChIKey: JHROCXRVEIGATO-MEDIWZIXSA-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-methylpentanoic acid
• IUPAC Traditional name: 2-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164242949
• PubChem CID: 16396720

CALCULATED PROPERTIES

• Acid pKa: 4.2590437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.2726007
• LogD (pH = 7.4): 2.543153
• Log P: 5.535594
• Molar Refractivity: 127.774 cm^3
• Polarizability: 50.061726 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds