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Liensinine 100mg

CAT: 0628-A22404-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A22404-100Size:100 mg
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CAS Number
2586-96-1

Chemical Information

Liensinine

Liensinine is a member of isoquinolines.

CAS Number2586-96-1
PubChem CID160644
IUPAC Name4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
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)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
InChI
InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
InChIKey
XCUCMLUTCAKSOZ-FIRIVFDPSA-N
Chemical Structure
2D Structure
2D structure of Liensinine
CAS: 2586-96-1
CID: 160644
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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