(5E,13E)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid
[CAS# 65085-69-0]

Identification

• Name: (5E,13E)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid
• Synonyms: (5Z,11¦Á,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid; (5Z,11¦Á,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid; Dinoprostone; PGE2; 7-[3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-5-heptenoic acid; 11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid
• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.47
• CAS Registry Number: 65085-69-0
• SMILES: O=C1CC(O)C(/C=C/C(O)CCCCC)C1C/C=C/CCCC(=O)O
• InChI: 1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+
• InChIKey: XEYBRNLFEZDVAW-RTYMFESYSA-N

Properties

• Density: 1.149g/cm³ (Cal.)
• Boiling point: 530.071°C at 760 mmHg (Cal.)
• Flash point: 288.452°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493