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Calycanthine

CAT: 0013-GTR19265866-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19265866-01Size:1 mg
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Description
Calycanthine is a natural alkaloid exhibiting central nervous system toxicity, capable of inducing convulsions and seizures.
CAS Number
595-05-1
Purity
99.97% (May vary between batches)
Smiles
[H][C@@]12Nc3ccccc3[C@]3 (CCN1C) [C@]1 ([H]) Nc4ccccc4[C@]23CCN1C
Molecular Formula
C22H26N4
Molecular Weight
346.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4bS,5R,10bS,11R)-5,6,11,12-Tetrahydro-13,18-dimethyl-5,10b:11,4b-Bis(iminoethano)dibenzo(c,h)(2,6)naphthyridine

Calycanthine is the principal alkaloid of the plant family Calycanthaceae. It is an aminal, an organonitrogen heterocyclic compound and a calycanthaceous alkaloid. It derives from a hydride of a calycanine.

CAS Number595-05-1
PubChem CID5392245
IUPAC Name(1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
Molecular FormulaC22H26N4
Molecular Weight346.5
XLogP3.9
Topological Polar Surface Area30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity530
SMILES
CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C
InChI
InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKey
XSYCDVWYEVUDKQ-GXRSIYKFSA-N
Chemical Structure
2D Structure
2D structure of (4bS,5R,10bS,11R)-5,6,11,12-Tetrahydro-13,18-dimethyl-5,10b:11,4b-Bis(iminoethano)dibenzo(c,h)(2,6)naphthyridine
CAS: 595-05-1
CID: 5392245
Formula: C22H26N4
MW: 346.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.5
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass346.21574685
Monoisotopic Mass346.21574685
Topological Polar Surface Area30.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity530
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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