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Magnolin

CAT: 0127-BUP00043-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00043-02Size:10 mg
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CAS Number
31008-18-1
Synonyms
(+) -Magnolin
Purity
=98%
Smiles
COc1ccc(cc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1

Chemical Information

Grisabutine

Magnolin has been reported in Geranium platyanthum, Annona mucosa, and other organisms with data available.

CAS Number31008-18-1
PubChem CID12300056
IUPAC Name(1R)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Molecular FormulaC36H40N2O6
Molecular Weight596.7
XLogP6
Topological Polar Surface Area94.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity902
SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
InChI
InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m1/s1
InChIKey
FDABVSXGAMFQQH-IHLOFXLRSA-N
Chemical Structure
2D Structure
2D structure of Grisabutine
CAS: 31008-18-1
CID: 12300056
Formula: C36H40N2O6
MW: 596.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.7
XLogP36
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass596.28863700
Monoisotopic Mass596.28863700
Topological Polar Surface Area94.9 Ų
Heavy Atom Count44
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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