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Chemistry

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Also known as: Dihydrocodeine bitartrate cii, Dihydrocodeine hydrogen tartrate, Nsc-117857, Schembl452825, Chembl2062266, (4r,4ar,7s,7ar,12bs)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
Molecular Formula
C22H29NO9
Molecular Weight
451.5  g/mol
InChI Key
ZGSZBVAEVPSPFM-FFHNEAJVSA-N

Dihydrocodeine Hydrogen Tartrate
1 2D Structure

Dihydrocodeine Hydrogen Tartrate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
2.1.2 InChI
InChI=1S/C18H23NO3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13-,17-,18-;/m0./s1
2.1.3 InChI Key
ZGSZBVAEVPSPFM-FFHNEAJVSA-N
2.1.4 Canonical SMILES
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O.C(C(C(=O)O)O)(C(=O)O)O
2.1.5 Isomeric SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O.C(C(C(=O)O)O)(C(=O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Dihydrocodeine Bitartrate Cii

2. Dihydrocodeine Hydrogen Tartrate

3. Nsc-117857

4. Schembl452825

5. Chembl2062266

6. (4r,4ar,7s,7ar,12bs)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic Acid

2.3 Create Date
2007-12-04
3 Chemical and Physical Properties
Molecular Weight 451.5 g/mol
Molecular Formula C22H29NO9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass451.18423150 g/mol
Monoisotopic Mass451.18423150 g/mol
Topological Polar Surface Area157 Ų
Heavy Atom Count32
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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