ethyl O-(N-(4-carboxyphenyl)carbamoyl)mycophenolate
Basic information
- CAS
82970-82-9- Standard SMILES
CCOC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(=O)Nc1ccc(C(=O)O)cc1)C(=O)OC2- InChIKey
WMGUUQRGSXDDPZ-GIDUJCDVSA-N- Molecular formula
- C27H29NO9
- Average molar mass
- 511.5 g/mol
- Monoisotopic mass
- 511.1842315
Overview
prodrug of mycophenolic acid; synthesized mycophenolic acid derivative; structure given in first source; RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- ethyl O-(N-(4-carboxyphenyl)carbamoyl)mycophenolate
- IUPAC
- 4-[[5-[(E)-6-ethoxy-3-methyl-6-oxohex-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonylamino]benzoic acid
- English name
- ethyl O-(N-(4-carboxyphenyl)carbamoyl)mycophenolate
- Molecular formula
- C27H29NO9
- Molecular weight
- 511.52046
Names & synonyms
Cam prodrugEthyl O-(N-(4-carboxyphenyl)carbamoyl)mycophenolateNSC-297879D82970-82-9RefChem:139020Benzoic acid, 4-((((5-(6-ethoxy-3-methyl-6-oxo-2-hexenyl)-1,3-dihydro-6-methoxy-7-methyl-3-oxo-4-isobenzofuranyl)oxy)carbonyl)amino)-, (E)-4-[[5-[(E)-6-ethoxy-3-methyl-6-oxohex-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonylamino]benzoic acidSCHEMBL2946315840449-96-5Benzoic acid, 4-((((5-(6-ethoxy-3-methyl-6-oxo-2-hexenyl)-1,3-dihydro-6-methoxy-7-methyl-3-oxo-4-isobenzofuranyl)oxy)carbonyl)amino)-
Database identifiers
- CAS
82970-82-9- PubChem CID
- 6439632
- Nikkaji
- J446.421D、J62.498E
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 864
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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