7-[(1S,5S)-2-(hydroxyimino)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoic acid

• ChemBase ID: 200460
• Molecular Formular: C20H35NO4
• Molecular Mass: 353.4962
• Monoisotopic Mass: 353.25660861
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@H]1[C@@H](/C(=N\O)/CC1)CCCCCCC(=O)O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@@H]1CC/C(=N/O)/[C@H]1CCCCCCC(=O)O)O
• InChI: InChI=1S/C20H35NO4/c1-2-3-6-9-17(22)14-12-16-13-15-19(21-25)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,22,25H,2-11,13,15H2,1H3,(H,23,24)/b14-12+,21-19?/t16-,17+,18+/m1/s1
• InChIKey: VVNPPIUUPJFWII-PPDRZPBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1S,5S)-2-(hydroxyimino)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoic acid
• IUPAC Traditional name: 7-[(1S,5S)-2-(hydroxyimino)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoic acid

Database IDs

• PubChem SID: 164256370
• PubChem CID: 16399643

CALCULATED PROPERTIES

• Acid pKa: 4.412627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6282942
• LogD (pH = 7.4): 1.8702542
• Log P: 4.749529
• Molar Refractivity: 100.7017 cm^3
• Polarizability: 39.14832 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds