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3-Demethyl Colchicine-d3

CAT: 0572-TRC-D230887-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D230887-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1314417-96-3
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: II
Smiles
[2H]C([2H])([2H])C(=O)N[C@H]1CCc2cc(O)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
Molecular Formula
C21 D3 H20 N O6
Molecular Weight
388.429
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/i1D3
Additionnal Information
IUPAC name: 2,2,2-trideuterio-N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Shipping Conditions
Room Temperature

Chemical Information

3-Demethyl Colchicine-d3
CAS Number1314417-96-3
PubChem CID53312104
IUPAC Name2,2,2-trideuterio-N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Molecular FormulaC21H23NO6
Molecular Weight388.4
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
[2H]C([2H])([2H])C(=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/i1D3
InChIKey
JRRUSQGIRBEMRN-VSLDJYOXSA-N
Chemical Structure
2D Structure
2D structure of 3-Demethyl Colchicine-d3
CAS: 1314417-96-3
CID: 53312104
Formula: C21H23NO6
MW: 388.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass388.17136769
Monoisotopic Mass388.17136769
Topological Polar Surface Area94.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity724
Isotope Atom Count3
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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