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Daurinoline

CAT: 0926-CAA83175-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CAA83175-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2831-75-6
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) OC) O) OC) O
Molecular Formula
C37H42N2O6
Molecular Weight
610.74 g/mol
Controlled
No

Chemical Information

Daurinoline

(1R)-1-{[4-(5-{[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2-hydroxyphenoxy)phenyl]methyl}-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol has been reported in Menispermum canadense and Menispermum dauricum with data available.

CAS Number2831-75-6
PubChem CID12309092
IUPAC Name(1R)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
Molecular FormulaC37H42N2O6
Molecular Weight610.7
XLogP6.4
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity917
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)OC)O)OC)O
InChI
InChI=1S/C37H42N2O6/c1-38-14-12-25-19-33(41)34(42-3)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
InChIKey
APIHNXDZCYDPTF-FIRIVFDPSA-N
Chemical Structure
2D Structure
2D structure of Daurinoline
CAS: 2831-75-6
CID: 12309092
Formula: C37H42N2O6
MW: 610.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight610.7
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass610.30428706
Monoisotopic Mass610.30428706
Topological Polar Surface Area83.9 Ų
Heavy Atom Count45
Formal Charge0
Complexity917
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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