7-[5-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-3-oxocyclopentyl]hept-5-enoic acid

• ChemBase ID: 105811
• Molecular Formular: C20H32O5
• Molecular Mass: 352.46508
• Monoisotopic Mass: 352.22497412
• SMILES: CCCCCC(O)/C=C/C1C(C/C=C/CCCC(=O)O)C(O)CC1=O
• Canonical SMILES: CCCCCC(/C=C/C1C(=O)CC(C1C/C=C/CCCC(=O)O)O)O
• InChI: 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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)
• InChIKey: BHMBVRSPMRCCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[5-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-3-oxocyclopentyl]hept-5-enoic acid
• IUPAC Traditional name: 7-[5-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-3-oxocyclopentyl]hept-5-enoic acid
• Synonyms: [5Z,9α,13E,15S]9,15-Dihydroxy-11-oxoprosta-5,13-dien-1-oic acid; PROSTAGLANDIN D2 γ-IRRADIATED; PROSTAGLANDIN D2

Database IDs

• CAS Number: 41598-07-6
• PubChem SID: 162092670
• PubChem CID: 5353904

CALCULATED PROPERTIES

• Acid pKa: 4.4045534
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0978866
• LogD (pH = 7.4): 0.34078184
• Log P: 3.22527
• Molar Refractivity: 99.4351 cm^3
• Polarizability: 38.188305 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate
• RTECS: UK7930000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02195459

Synthetic
White crystalline powder
Purity: 99%
Hygroscopic

MP Biomedicals - 02194572

Cell Culture Reagent
γ-Irradiated
Synthetic
White crystalline powder
Purity: 99%
Hygroscopic