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Heroin-d9

CAT: 0572-TRC-H281184-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H281184-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1338713-49-7
Synonyms
Heroin-D9; Diacetylmorphine-D9; Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-(methyl-d3)-, 3,6-di(acetate-2,2,2-d3), (5α,6α)-
Hazard Statement
Fatal if swallowed; UN number: UN1544; Packing Group: II
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])N1CC[C@]23[C@H]4Oc5c(OC(=O)C([2H])([2H])[2H])ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)C([2H])([2H])[2H])c35
Molecular Formula
C21 2H9 H14 N O5
Molecular Weight
378.47
InChI
InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1/i1D3,2D3,3D3
Additionnal Information
IUPAC name: [(4R,4aR,7S,7aR,12bS)-7-(2,2,2-trideuterioacetyl)oxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl] 2,2,2-trideuterioacetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

[(4R,4aR,7S,7aR,12bS)-9-(2,2,2-trideuterioacetyl)oxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate
CAS Number1338713-49-7
PubChem CID117065092
IUPAC Name[(4R,4aR,7S,7aR,12bS)-9-(2,2,2-trideuterioacetyl)oxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate
Molecular FormulaC21H23NO5
Molecular Weight378.5
XLogP1.5
Topological Polar Surface Area65.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity692
SMILES
[2H]C([2H])([2H])C(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C([2H])([2H])[2H])CCN3C([2H])([2H])[2H]
InChI
InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1/i1D3,2D3,3D3
InChIKey
GVGLGOZIDCSQPN-OYCCCKEBSA-N
Chemical Structure
2D Structure
2D structure of [(4R,4aR,7S,7aR,12bS)-9-(2,2,2-trideuterioacetyl)oxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate
CAS: 1338713-49-7
CID: 117065092
Formula: C21H23NO5
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass378.21411355
Monoisotopic Mass378.21411355
Topological Polar Surface Area65.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity692
Isotope Atom Count9
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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