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O-Desmethyl mycophenolate mofetil

CAT: 0926-ID21294-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-ID21294-01Size:1 mg
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CAS Number
1322681-36-6
Synonyms
Mycophenolate mofetyl impurity A;6- (1, 3-Dihydro-4, 6-dihydroxy-7-methyl-3-oxo-5-isobenzofuranyl) -4-methyl-2- (4-morpholinyl) ethyl e ster- (4E) -4-hexenoic acid
Smiles
CC1=C2COC (=O) C2=C (C (=C1O) C/C=C (\C) /CCC (=O) OCCN3CCOCC3) O
Molecular Formula
C22H29NO7
Molecular Weight
419.47 g/mol
Controlled
No

Chemical Information

O-Desmethyl mycophenolate mofetil
CAS Number1322681-36-6
PubChem CID29977541
IUPAC Name2-morpholin-4-ylethyl (E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Molecular FormulaC22H29NO7
Molecular Weight419.5
XLogP2.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity631
SMILES
CC1=C2COC(=O)C2=C(C(=C1O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O
InChI
InChI=1S/C22H29NO7/c1-14(4-6-18(24)29-12-9-23-7-10-28-11-8-23)3-5-16-20(25)15(2)17-13-30-22(27)19(17)21(16)26/h3,25-26H,4-13H2,1-2H3/b14-3+
InChIKey
QGQXAMBOYWULFX-LZWSPWQCSA-N
Chemical Structure
2D Structure
2D structure of O-Desmethyl mycophenolate mofetil
CAS: 1322681-36-6
CID: 29977541
Formula: C22H29NO7
MW: 419.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass419.19440226
Monoisotopic Mass419.19440226
Topological Polar Surface Area106 Ų
Heavy Atom Count30
Formal Charge0
Complexity631
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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