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

• ChemBase ID: 130914
• Molecular Formular: C20H34O5
• Molecular Mass: 354.48096
• Monoisotopic Mass: 354.24062419
• SMILES: CCCCCC(/C=C/C1[C@H](C(=O)CC1O)CCCCCCC(=O)O)O
• Canonical SMILES: CCCCCC(/C=C/C1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O)O
• InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15?,16-,17?,19?/m1/s1
• InChIKey: GMVPRGQOIOIIMI-KGVWXIMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R)-3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
• IUPAC Traditional name: 7-[(1R)-3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
• Synonyms: Prostaglandin E1-[5,6-3H(N)]

Database IDs

• CAS Number: 20045-36-7
• MDL Number: MFCD00214363
• PubChem SID: 24898187; 162225192
• PubChem CID: 16219825

CALCULATED PROPERTIES

• Acid pKa: 4.353232
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4122984
• LogD (pH = 7.4): 0.6635846
• Log P: 3.5871918
• Molar Refractivity: 98.3185 cm^3
• Polarizability: 38.432873 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 13 °C; 55 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 45-46-11-36-48/20/21/22.1-63-65-66-67
• Safety Statements: 53.1-36/37-45-62
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 25-60 Ci/mmol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - P1326

包装
Packaged under Nitrogen
Physical form
Ethanol: water (70:30) solution