Metabolite Misoprostol Acid (SC-30695)
- Name
- Misoprostol Acid (SC-30695)
- Description
- Not Available
- Structure
Structure for Misoprostol Acid (SC-30695)
- Synonyms
- Not Available
- UNII
- 12Z0SU967A
- CAS number
- Not Available
- Weight
- Average: 368.514
Monoisotopic: 368.256274259 - Chemical Formula
- C21H36O5
- InChI Key
- CNWGPXZGIIOYDL-MKYGPDKMSA-N
- InChI
- InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1
- IUPAC Name
- 7-[(1R,2R,3R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
- SMILES
- CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.90446 predictedDeepCCS 1.0 (2019) [M+H]+ 203.38364 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.54485 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4941043
- ChEMBL
- CHEMBL1201377
- Predicted Properties
Property Value Source logP 3.71 Chemaxon pKa (Strongest Acidic) 4.35 Chemaxon pKa (Strongest Basic) -0.95 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 103.11 m3·mol-1 Chemaxon Polarizability 43.4 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon