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Colchicine Impurity E (3-Demethyl Colchicine)

CAT: 1596-AR-C07328-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
7336-33-6
Synonyms
3-Demethyl Colchicine; N-[ (7S) -5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]-acetamide; O3-Demethylcolchicine; 3-Demethyl- (-) -colchicine; 3-Demethylcolchicine; 3-Desmethylcolchicine; O3-Demethylcolchicine
Molecular Formula
C21H23NO6
Molecular Weight
385.42
API Name
Colchicine

Chemical Information

3-Demethylcolchicine

3-desmethylcolchicine has been reported in Colchicum arenarium, Colchicum autumnale, and other organisms with data available.

CAS Number7336-33-6
PubChem CID299664
IUPAC NameN-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Molecular FormulaC21H23NO6
Molecular Weight385.4
XLogP0.7
Topological Polar Surface Area94.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity724
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
InChI
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKey
JRRUSQGIRBEMRN-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of 3-Demethylcolchicine
CAS: 7336-33-6
CID: 299664
Formula: C21H23NO6
MW: 385.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.4
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass385.15253745
Monoisotopic Mass385.15253745
Topological Polar Surface Area94.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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