7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-6-oxoheptanoic acid

• ChemBase ID: 153459
• Molecular Formular: C20H32O6
• Molecular Mass: 368.46448
• Monoisotopic Mass: 368.21988874
• SMILES: CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O)O
• Canonical SMILES: CCCCC[C@@H](C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O
• InChI: InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/t14-,16+,17+,18+/m0/s1
• InChIKey: ROUDCKODIMKLNO-DZOHQFGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-6-oxoheptanoic acid
• IUPAC Traditional name: 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-6-oxoheptanoic acid
• Synonyms: [11α,13E,15S]-11,15-Dihydroxy-6,9-dioxoprosta-13-en-1-oic acid; 6-Ketoprostaglandin E1

Database IDs

• CAS Number: 67786-53-2
• MDL Number: MFCD00135908
• PubChem SID: 162247598
• PubChem CID: 123819

CALCULATED PROPERTIES

• Acid pKa: 4.0955653
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9899975
• LogD (pH = 7.4): -0.693748
• Log P: 2.407974
• Molar Refractivity: 98.9599 cm^3
• Polarizability: 38.537178 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: -20°C

Product Information

• Shipped in: dry ice
• Empirical Formula (Hill Notation): C20H32O6