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3-O-Acetylmorphine-d3

CAT: 0572-TRC-A186922-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A186922-25MGSize:25 mg
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CAS Number
1839590-25-8
Synonyms
(5α,6α)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol 3-Acetate-d3; 3-Acetylmorphine-d3; 3-Monoacetylmorphine-d3; 3-O-Acetylmorphine-d3; 3-O-Monoacetylmorphine-d3; O3-Acetylmorphine-d3; O3-Monoacetylmorphine-d3; O3-Monoacetylmorphine-d3; 3-Acetylmorphine-D3 (N-methyl-D3)
Hazard Statement
No Data Available
Smiles
[H][C@]1([C@H]2C3)[C@@]4(CCN2C([2H])([2H])[2H])C5=C3C=CC(OC(C)=O)=C5O[C@H]4[C@@H](O)C=C1
Molecular Formula
C19H18D3NO4
Molecular Weight
330.39
InChI
InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1/i2D3
Additionnal Information
IUPAC name: (4R,4aR,7S,7aR,12bS)-7-hydroxy-3-(methyl-d3)-2,3,4,4a,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl acetate
Shipping Conditions
Room Temperature

Chemical Information

3-O-Acetylmorphine-d3
CAS Number1839590-25-8
PubChem CID171382680
IUPAC Name[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
Molecular FormulaC19H21NO4
Molecular Weight330.4
XLogP0.9
Topological Polar Surface Area59
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity592
SMILES
[2H]C([2H])([2H])N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC(=O)C)O[C@H]3[C@H](C=C4)O
InChI
InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1/i2D3
InChIKey
GMLREHXYJDLZOU-RAAACLARSA-N
Chemical Structure
2D Structure
2D structure of 3-O-Acetylmorphine-d3
CAS: 1839590-25-8
CID: 171382680
Formula: C19H21NO4
MW: 330.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.4
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass330.16588839
Monoisotopic Mass330.16588839
Topological Polar Surface Area59 Ų
Heavy Atom Count24
Formal Charge0
Complexity592
Isotope Atom Count3
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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