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

• ChemBase ID: 208604
• Molecular Formular: C20H34O4
• Molecular Mass: 338.48156
• Monoisotopic Mass: 338.24570957
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)O
• InChI: InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
• InChIKey: DPNOTBLPQOITGU-LDDQNKHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
• IUPAC Traditional name: 11-deoxy-PGE1

Database IDs

• PubChem SID: 164264514
• PubChem CID: 5283055

CALCULATED PROPERTIES

• Acid pKa: 4.353232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5651557
• LogD (pH = 7.4): 1.8164419
• Log P: 4.7400494
• Molar Refractivity: 96.88 cm^3
• Polarizability: 37.798317 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds