1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride

2.1.2 InChI

InChI=1S/C16H17NO4.ClH/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14;/h1-2,11,14,17-18,20H,3-7H2;1H/t11-,14+,15+,16-;/m1./s1

2.1.3 InChI Key

QMFVIJMHPXUVOL-RCGDHTHDSA-N

2.1.4 Canonical SMILES

C1CC2(C3CC4=C5C2(CCN3)C(C1=O)OC5=C(C=C4)O)O.Cl

2.1.5 Isomeric SMILES

C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3)[C@H](C1=O)OC5=C(C=C4)O)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 52446-24-9

2. Noroxymorphone Hydrochloride

3. (4r,4as,7ar,12bs)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride

4. Einecs 257-924-4

5. Unii-n944f2cg8l

6. Schembl640406

7. N944f2cg8l

8. Noroxymorphone Hydrochloride 0.1 Mg/ml In Methanol (as Free Base)

9. (4r,4as,7ar,12bs)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride

10. Noroxymorphone Hydrochloride Solution, 1.0 Mg/ml In Methanol: Dmso (80:20) (as Free Base), Ampule Of 1 Ml, Certified Reference Material

11. Noroxymorphone Hydrochloride Solution, 100 Mug/ml In Methanol (as Free Base), Ampule Of 1 Ml, Certified Reference Material

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈ClNO₄
Molecular Weight	323.77 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	323.0924357 g/mol
Monoisotopic Mass	323.0924357 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	511
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

Noroxymorphone Hydrochloride