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Calycanthine

CAT: 0127-BUP24110-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP24110-06Size:100 mg
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CAS Number
595-05-1
MDL Number
MFCD00010526
Purity
≥98%
Smiles
[H][C@@]12Nc3ccccc3[C@]3 (CCN1C) [C@]1 ([H]) Nc4ccccc4[C@]23CCN1C

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
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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

Alternative Products

CatalogName
M21785-01Calycanthine
371249Calycanthine discontinued

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