7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid

• ChemBase ID: 131467
• Molecular Formular: C20H34O6
• Molecular Mass: 370.48036
• Monoisotopic Mass: 370.23553881
• SMILES: CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O
• Canonical SMILES: CCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O
• InChI: InChI=1S/C20H34O6/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/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1
• InChIKey: KBHLXKOKUVJZIS-MKXGPGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
• IUPAC Traditional name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
• Synonyms: 6,15-Diketo-13,14-dihydro-prostaglandin F1α

Database IDs

• CAS Number: 63983-53-9
• MDL Number: MFCD00135229
• PubChem SID: 162225745; 24893283
• PubChem CID: 174013

CALCULATED PROPERTIES

• Acid pKa: 4.099273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7928371
• LogD (pH = 7.4): -0.8921224
• Log P: 2.2072732
• Molar Refractivity: 98.0048 cm^3
• Polarizability: 38.78403 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 7-9
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C