Metabolite 17-Phenyl-Trinor-PGF2alpha
- Name
- 17-Phenyl-Trinor-PGF2alpha
- Description
- Not Available
- Structure
Structure for 17-Phenyl-Trinor-PGF2alpha
- Synonyms
- Not Available
- UNII
- 2683MK55HG
- CAS number
- Not Available
- Weight
- Average: 388.504
Monoisotopic: 388.22497413 - Chemical Formula
- C23H32O5
- InChI Key
- YFHHIZGZVLHBQZ-KDACTHKWSA-N
- InChI
- InChI=1S/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,21-,22+/m0/s1
- IUPAC Name
- (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]hept-5-enoic acid
- SMILES
- [H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.60313 predictedDeepCCS 1.0 (2019) [M+H]+ 195.25633 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.41316 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4446207
- BindingDB
- 50206014
- ChEBI
- 73773
- ChEMBL
- CHEMBL3914661
- ZINC
- ZINC000013589949
- Predicted Properties
Property Value Source Water Solubility 0.0378 mg/mL ALOGPS logP 3.76 ALOGPS logP 2.86 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 4.36 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 97.99 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 111.36 m3·mol-1 Chemaxon Polarizability 43.99 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon