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Codeine

CAT: 0926-C-0010-01Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-C-0010-01Size:0.1 g
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CAS Number
76-57-3
Synonyms
(5α,6α) -7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol; (-) -Codeine; Codicept
MDL Number
MFCD00190150
Smiles
O[C@@H]1[C@]2 ([C@]34C=5C (O2) =C (OC) C=CC5C[C@] ([C@@]3 (C=C1) [H]) (N (C) CC4) [H]) [H]
Molecular Formula
C18H21NO3
Molecular Weight
299.36 g/mol
Controlled
Yes

Chemical Information

Codeine

Codeine is a morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has a role as an opioid analgesic, a xenobiotic, a prodrug, an antitussive, an opioid receptor agonist, an environmental contaminant and a drug allergen. It is a morphinane alkaloid and an organic heteropentacyclic compound. It is functionally related to a morphine. It is a conjugate base of a codeine(1+).

CAS Number76-57-3
PubChem CID5284371
IUPAC Name(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Molecular FormulaC18H21NO3
Molecular Weight299.4
XLogP1.1
Topological Polar Surface Area41.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity509
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
InChI
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
InChIKey
OROGSEYTTFOCAN-DNJOTXNNSA-N
Chemical Structure
2D Structure
2D structure of Codeine
CAS: 76-57-3
CID: 5284371
Formula: C18H21NO3
MW: 299.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.4
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass299.15214353
Monoisotopic Mass299.15214353
Topological Polar Surface Area41.9 Ų
Heavy Atom Count22
Formal Charge0
Complexity509
Isotope Atom Count0
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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