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Corydaline

CAT: 0926-FC52358-01Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-FC52358-01Size:0.1 g
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CAS Number
518-69-4
Synonyms
(+) Corydaline
MDL Number
MFCD00076019
Smiles
C[C@@H]1[C@@H]2C3=CC (=C (C=C3CCN2CC4=C1C=CC (=C4OC) OC) OC) OC
Molecular Formula
C22H27NO4
Molecular Weight
369.45 g/mol
Controlled
No

Chemical Information

(+)-Corydaline

Corydaline is an isoquinoline alkaloid and a member of isoquinolines.

CAS Number518-69-4
PubChem CID101301
IUPAC Name(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Molecular FormulaC22H27NO4
Molecular Weight369.5
XLogP3.6
Topological Polar Surface Area40.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity503
SMILES
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
InChI
InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1
InChIKey
VRSRXLJTYQVOHC-YEJXKQKISA-N
Chemical Structure
2D Structure
2D structure of (+)-Corydaline
CAS: 518-69-4
CID: 101301
Formula: C22H27NO4
MW: 369.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.5
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass369.19400834
Monoisotopic Mass369.19400834
Topological Polar Surface Area40.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity503
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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