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Mycophenolate Dimer

CAT: 1299-RM-M031617-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M031617-01Size:10 mg
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CAS Number
165684-44-6
Synonyms
6-methoxy-7-methyl-5- ((E) -3-methyl-6- (2-morpholinoethoxy) -6-oxohex-2-en-1-yl) -3-oxo-1,3-dihydroisobenzofuran-4-yl (E) -6- (4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl) -4-methylhex-4-enoate
Molecular Formula
C40H49NO12
Molecular Weight
735.82
Target Alternative Name
Mycophenolate
Product Name Synonym
6-methoxy-7-methyl-5- ((E) -3-methyl-6- (2-morpholinoethoxy) -6-oxohex-2-en-1-yl) -3-oxo-1,3-dihydroisobenzofuran-4-yl (E) -6- (4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl) -4-methylhex-4-enoate

Chemical Information

Mycophenolate Dimer
CAS Number165684-44-6
PubChem CID58808267
IUPAC Name[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Molecular FormulaC40H49NO12
Molecular Weight735.8
XLogP6.2
Topological Polar Surface Area156
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Heavy Atom Count53
Formal Charge0
Complexity1340
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OC3=C4C(=C(C(=C3C/C=C(\C)/CCC(=O)OCCN5CCOCC5)OC)C)COC4=O)O
InChI
InChI=1S/C40H49NO12/c1-23(7-11-27-35(44)33-29(21-51-39(33)45)25(3)36(27)47-5)10-14-32(43)53-38-28(37(48-6)26(4)30-22-52-40(46)34(30)38)12-8-24(2)9-13-31(42)50-20-17-41-15-18-49-19-16-41/h7-8,44H,9-22H2,1-6H3/b23-7+,24-8+
InChIKey
YUKLHGYCXXAVMN-ZPNKGADNSA-N
Chemical Structure
2D Structure
2D structure of Mycophenolate Dimer
CAS: 165684-44-6
CID: 58808267
Formula: C40H49NO12
MW: 735.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight735.8
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Exact Mass735.32547600
Monoisotopic Mass735.32547600
Topological Polar Surface Area156 Ų
Heavy Atom Count53
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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