Iso-Codeine

CAT: 0926-FI161208-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FI161208-01Size:25 mg

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CAS Number

509-64-8

MDL Number

MFCD00190624

Smiles

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C (=C (C=C5) OC) O[C@H]3[C@@H] (C=C4) O

Molecular Formula

C18H21NO3

Molecular Weight

299.36 g/mol

Controlled

Yes

Chemical Information

Isocodeine

Isocodeine has been reported in Papaver somniferum with data available.

CAS Number	509-64-8
PubChem CID	5324288
IUPAC Name	(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Molecular Formula	C18H21NO3
Molecular Weight	299.4
XLogP	1.1
Topological Polar Surface Area	41.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	509

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-KEMUOJQUSA-N

Chemical Structure

2D Structure

CAS: 509-64-8

CID: 5324288

Formula: C18H21NO3

MW: 299.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.4
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	299.15214353
Monoisotopic Mass	299.15214353
Topological Polar Surface Area	41.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	509
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
C-0010-01	Codeine
FC178719	Codeine hydrochloride
20-1408	Codeine antibody
FC161073-01	Codeine Impurity D
GAA85440	Codeine sulfate cii
RBA44462-01	Codeine phosphate hemihydrate
FC63563-01	Codeine-D3 solution
FC161072-01	Codeine Impurity F
80-1129	Codeine 6-HRP
FAA91376	Codeine phosphate sesquihydrate