O-Desmethyl Mycophenolic Acid Methyl Ester
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Basic information
- CAS
33431-38-8- Standard SMILES
COC(=O)CC/C(C)=C/Cc1c(O)c(C)c2c(c1O)C(=O)OC2- InChIKey
ONBUUVPMBJOPQE-RUDMXATFSA-N- Molecular formula
- C17H20O6
- Average molar mass
- 320.3 g/mol
- Monoisotopic mass
- 320.12598835
Names & identifiers
- Preferred name
- O-Desmethyl Mycophenolic Acid Methyl Ester
- IUPAC
- methyl (E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
- English name
- 6-(4,6-DIHYDROXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-4-METHYL-HEX-4-ENOIC ACID METHYL ESTER
- Molecular formula
- C17H20O6
- Molecular weight
- 320.34
Names & synonyms
O-Desmethyl Mycophenolic Acid Methyl Ester33431-38-8methyl (E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoateMycophenolic Acid O-Desmethyl Methyl Ester(E)-methyl 6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate6-(4,6-DIHYDROXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-4-METHYL-HEX-4-ENOIC ACID METHYL ESTERO-DesmethylMycophenolicAcidMethylEster-d3starbld0000877Mycophenolate Impurity 5CHEMBL395905Mycophenolate Mofetil Impurity 14ARD193819
Show more names
OxydemethylmycophenolateGlimepiride meta-SulfonamideMycophenolate Mofetil Impurity 5DeMethylMycophenolic Acid Methyl EsterNor-O-Methyl Mycophenolic Acid Methyl Estermethyl (E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1,3- dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate
DB-230647HY-133778CS-0131939Methyl (4e)-6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoate
Database identifiers
- CAS
33431-38-8- PubChem CID
- 29938276
- ChEMBL
CHEMBL395905
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 485
Physicochemical properties
- Boiling point
- 544.1 · 544.1±50.0 °C(Predicted)
- Density
- 1.291 · 1.291±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- pka
- 8.26 · 8.26±0.20(Predicted)
Chemistry & industry
Applications
UsesProtected metabolite of Mycophenolic Acid.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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