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Codeine EP Impurity C

CAT: 1596-AR-C05470-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C05470-01Size:10 Units
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CAS Number
121395-47-9
Synonyms
4,5α:4′,5′α-diepoxy-3,3′-dimethoxy-17,17′-dimethyl-7,7′,8,8′-tetradehydro-2,2′-bimorphinan-6α,6′α-diol (as per EP)
Molecular Formula
C36H40N2O6
Molecular Weight
596.7
API Name
Codeine

Chemical Information

2,2'-Biscodeine
CAS Number121395-47-9
PubChem CID21679515
IUPAC Name(4R,4aR,7S,7aR,12bS)-10-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Molecular FormulaC36H40N2O6
Molecular Weight596.7
XLogP3.4
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count44
Formal Charge0
Complexity1170
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)OC)C6=C(C7=C8C(=C6)C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)OC
InChI
InChI=1S/C36H40N2O6/c1-37-11-9-35-21-5-7-25(39)33(35)43-31-27(35)17(15-23(21)37)13-19(29(31)41-3)20-14-18-16-24-22-6-8-26(40)34-36(22,10-12-38(24)2)28(18)32(44-34)30(20)42-4/h5-8,13-14,21-26,33-34,39-40H,9-12,15-16H2,1-4H3/t21-,22-,23+,24+,25-,26-,33-,34-,35-,36-/m0/s1
InChIKey
OOMWWUFQMYGNDH-SXWORITFSA-N
Chemical Structure
2D Structure
2D structure of 2,2'-Biscodeine
CAS: 121395-47-9
CID: 21679515
Formula: C36H40N2O6
MW: 596.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.7
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass596.28863700
Monoisotopic Mass596.28863700
Topological Polar Surface Area83.9 Ų
Heavy Atom Count44
Formal Charge0
Complexity1170
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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