Carbamoyl mycophenolic acid ethyl ester
Basic information
- CAS
40336-43-4- Standard SMILES
CCOC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(N)=O)C(=O)OC2- InChIKey
OGZXNIUMCRIYRK-IZZDOVSWSA-N- Molecular formula
- C20H25NO7
- Average molar mass
- 391.4 g/mol
- Monoisotopic mass
- 391.16310214
Names & identifiers
- Preferred name
- Carbamoyl mycophenolic acid ethyl ester
- IUPAC
- ethyl (E)-6-(4-carbamoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Names & synonyms
Carbamoyl mycophenolic acid ethyl ester40336-43-44-Hexenoic acid, 6-(4-((aminocarbonyl)oxy)-1,3-dihydro-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, ethyl ester, (E)-RefChem:123461ethyl (E)-6-(4-carbamoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, ethyl ester, carbamate (ester) (E)-
Database identifiers
- CAS
40336-43-4- PubChem CID
- 6444360
- Nikkaji
- J77.661K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 618
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Compound notes
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