Oxycodone Terephthalate

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Also known as: 25333-72-6, 1,4-benzenedicarboxylic acid, compd. with (5alpha)-4,5-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one, Einecs 246-859-7, Schembl120132, Oxycodone terephthalate (salt), Dtxsid60948176

Molecular Formula

C₂₆H₂₇NO₈

Molecular Weight

481.5 g/mol

InChI Key

NRJLPDFIXKADPQ-RKXJKUSZSA-N

1 2D Structure

Oxycodone Terephthalate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;terephthalic acid

2.1.2 InChI

InChI=1S/C18H21NO4.C8H6O4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-4,13,16,21H,5-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)/t13-,16+,17+,18-;/m1./s1

2.1.3 InChI Key

NRJLPDFIXKADPQ-RKXJKUSZSA-N

2.1.4 Canonical SMILES

CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 25333-72-6

2. 1,4-benzenedicarboxylic Acid, Compd. With (5alpha)-4,5-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one

3. Einecs 246-859-7

4. Schembl120132

5. Oxycodone Terephthalate (salt)

6. Dtxsid60948176

7. Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-17-methyl-, (5alpha)-, 1,4-benzenedicarboxylate (1:1) (salt)

8. Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-17-methyl-, (5alpha)-, 1,4-benzenedicarboxylate (salt)

9. Morphinan-6-one, 4,5alpha-epoxy-14-hydroxy-3-methoxy-17-methyl-, Terephthalate (1:1) (salt)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₇NO₈
Molecular Weight	481.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	481.17366682 g/mol
Monoisotopic Mass	481.17366682 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	722
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2