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Mycophenolate Mofetil Related Compound B

CAT: 1596-AR-M02452-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M02452-01Size:25 Units
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CAS Number
26675-76-3
Synonyms
Mycophenolate Mofetil Related Compound B; 7-hydroxy-5-methoxy-4-methyl-6-[2- (tetrahydro-2-methyl-5-oxo-2-furyl) ethyl]phthalide (8CI) ;7-Hydroxy-5-methoxy-4-methyl-6-[2- (tetrahydro-2-methyl-5-oxo-2-furanyl) ethyl]-1 (3H) -isobenzofuranone
Molecular Formula
C17H20O6
Molecular Weight
320.34
API Name
Mycophenolic Acid

Chemical Information

Mycophenolic acid lactone
CAS Number26675-76-3
PubChem CID72941534
IUPAC Name7-hydroxy-5-methoxy-4-methyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]-3H-2-benzofuran-1-one
Molecular FormulaC17H20O6
Molecular Weight320.3
XLogP2.7
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity491
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CCC3(CCC(=O)O3)C)O
InChI
InChI=1S/C17H20O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-3)4-6-17(2)7-5-12(18)23-17/h19H,4-8H2,1-3H3
InChIKey
GNWIDHOJWGSPTK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mycophenolic acid lactone
CAS: 26675-76-3
CID: 72941534
Formula: C17H20O6
MW: 320.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.3
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass320.12598835
Monoisotopic Mass320.12598835
Topological Polar Surface Area82.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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