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Chemistry

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Also known as: Benzhydrocodone hydrochloride [usan], I894qau7fj, 1379679-42-1, Kp201, Benzhydrocodone hydrochloride (usan), Unii-i894qau7fj

Molecular Formula

C₂₅H₂₆ClNO₄

Molecular Weight

439.9 g/mol

InChI Key

VVCUIDHKAHHSAN-RFIUKBLMSA-N

FDA UNII

I894QAU7FJ

1 2D Structure

Benzhydrocodone Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;hydrochloride

2.1.2 InChI

InChI=1S/C25H25NO4.ClH/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26;/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3;1H/t17-,18+,23-,25-;/m0./s1

2.1.3 InChI Key

VVCUIDHKAHHSAN-RFIUKBLMSA-N

2.1.4 Canonical SMILES

CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=CC4)OC(=O)C6=CC=CC=C6.Cl

2.1.5 Isomeric SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=CC4)OC(=O)C6=CC=CC=C6.Cl

2.2 Other Identifiers

2.2.1 UNII

I894QAU7FJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Benzhydrocodone Hydrochloride [usan]

2. I894qau7fj

3. 1379679-42-1

4. Kp201

5. Benzhydrocodone Hydrochloride (usan)

6. Unii-i894qau7fj

7. Kp-201

8. Dtxsid901027933

9. Benzhydrocodone Hydrochloride [who-dd]

10. D10692

11. Benzhydrocodone Hydrochloride [orange Book]

12. Q27280568

13. Hydrochloride Of 6,7-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6-yl Benzoate

14. Hydrochloride Of 6,7-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methylmorphinan-6-yl Benzoate

15. Morphinan-6-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, 6-benzoate, Hydrochloride (1:1), (5.alpha.)-

16. Morphinan-6-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, 6-benzoate, Hydrochloride (1:1), (5alpha)-

2.4 Create Date

2014-02-18

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₆ClNO₄
Molecular Weight	439.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	439.1550360 g/mol
Monoisotopic Mass	439.1550360 g/mol
Topological Polar Surface Area	48 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	731
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