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Codeine Impurity D

CAT: 0926-FC161073-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FC161073-01Size:10 mg
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CAS Number
2585669-81-2
Smiles
O[C@@H]1[C@]2 ([C@]34C=5C (O2) =C (OC) C (OC6=C7C=8[C@@]9%10[C@@] (O7) ([C@@H] (O) C=C[C@]9 ([C@@] (CC8C=C6) (N (C) CC%10) [H]) [H]) [H]) =CC5C[C@] ([C@@]3 (C=C1) [H]) (N (C) CC4) [H]) [H]
Molecular Formula
C35H38N2O6
Controlled
Yes

Chemical Information

3-O-(Codein-2-YL)morphine
CAS Number2585669-81-2
PubChem CID165411908
IUPAC Name(4R,4aR,7S,7aR,12bS)-10-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Molecular FormulaC35H38N2O6
Molecular Weight582.7
XLogP2.6
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count43
Formal Charge0
Complexity1230
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC6=C(C7=C8C(=C6)C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)OC)O[C@H]3[C@H](C=C4)O
InChI
InChI=1S/C35H38N2O6/c1-36-12-10-34-19-5-7-23(38)32(34)42-29-25(9-4-17(27(29)34)14-21(19)36)41-26-16-18-15-22-20-6-8-24(39)33-35(20,11-13-37(22)2)28(18)31(43-33)30(26)40-3/h4-9,16,19-24,32-33,38-39H,10-15H2,1-3H3/t19-,20-,21+,22+,23-,24-,32-,33-,34-,35-/m0/s1
InChIKey
ASLMZELTZDGCOW-LYWVFRSJSA-N
Chemical Structure
2D Structure
2D structure of 3-O-(Codein-2-YL)morphine
CAS: 2585669-81-2
CID: 165411908
Formula: C35H38N2O6
MW: 582.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.7
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass582.27298694
Monoisotopic Mass582.27298694
Topological Polar Surface Area83.9 Ų
Heavy Atom Count43
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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