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Molecule
Mycophenolate Mofetil
CAS: 128794-94-5 · C23H31NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128794-94-5
- Molecular Formula
- C23H31NO7
- Molecular Mass
- 433.50 g/mol
Identifiers
CAS Registry Number
128794-94-5
SMILES
COc1c(C)c2c(c(O)c1C/C=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChI Key
RTGDFNSFWBGLEC-SYZQJQIISA-N
InChI
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
Names and Synonyms
- Mycophenolate Mofetil Common Name
- 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)- Synonym
- 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (E)- Synonym
- RS 61443 Synonym
- Mycophenolate mofetil Synonym
- TM-MMF Synonym
- 2-Morpholinoethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate Synonym
- Linfonex Synonym
- Myfenax Synonym
- Mofetil mycophenolate Synonym
- Suprimun Synonym
- Micoflavin Synonym
- Myclausen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.50 g/mol | CAS Common Chemistry |
| 433.5010000000003 g/mol | RDKit | |
| 433.501 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)OCCN3CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=RTGDFNSFWBGLEC-SYZQJQIISA-N | CAS Common Chemistry |
| Name | Mycophenolate mofetil | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.53000000000002 Ų | RDKit |
| 94.53 Ų | RDKit | |
| 94.3 Ų | chempirical lib | |
| LogP | 2.52402 | RDKit |
| 2.524 | RDKit | |
| Molar Refractivity | 113.42830000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5652 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 433.210052332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 433.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H31NO7.
