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1-Demethylcolchicine

CAT: 0926-DAA46468-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-DAA46468-01Size:10 mg
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CAS Number
3464-68-4
Smiles
CC1=C (C=NN1CCC#N) I
Molecular Formula
C21H23NO6
Molecular Weight
385.4 g/mol
Controlled
No

Chemical Information

1-Demethylcolchicine
CAS Number3464-68-4
PubChem CID18702
IUPAC NameN-[(7S)-1-hydroxy-2,3,10-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)O)OC)OC
InChI
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)21(28-4)20(25)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKey
IGLDJTYPTSDFND-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of 1-Demethylcolchicine
CAS: 3464-68-4
CID: 18702
Formula: C21H23NO6
MW: 385.4
Interactive 3D Structure
Loading 3D structure...
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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