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

• ChemBase ID: 187114
• Molecular Formular: C30H45NO5
• Molecular Mass: 499.682
• Monoisotopic Mass: 499.32977355
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCC(CC(=O)O)c1ccccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC(c1ccccc1)CC(=O)O)O
• InChI: InChI=1S/C30H45NO5/c1-2-3-7-14-26(32)19-17-24-18-20-28(33)27(24)15-10-4-5-11-16-29(34)31-22-25(21-30(35)36)23-12-8-6-9-13-23/h6,8-9,12-13,17,19,24-27,32H,2-5,7,10-11,14-16,18,20-22H2,1H3,(H,31,34)(H,35,36)/b19-17+/t24-,25?,26-,27+/m0/s1
• InChIKey: BCWZCWMWSGDIOB-PREHTWNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243024
• PubChem CID: 16396741

CALCULATED PROPERTIES

• Acid pKa: 4.5359097
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.6515117
• LogD (pH = 7.4): 2.8794866
• Log P: 5.6592164
• Molar Refractivity: 143.7045 cm^3
• Polarizability: 55.965687 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds