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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

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 Formula	C₂₂H₂₉NO₉
Molecular Weight	451.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	451.18423150 g/mol
Monoisotopic Mass	451.18423150 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	605
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2