CAS 16617-07-5

1 2D Structure

CAS 16617-07-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H25NO4/c1-25-15-5-4-13-10-16-21(24)7-6-14(23)19-20(21,17(13)18(15)26-19)8-9-22(16)11-12-2-3-12/h4-5,12,16,19,24H,2-3,6-11H2,1H3/t16-,19+,20+,21-/m1/s1

2.1.3 InChI Key

DSMNGWOUQMYTJH-MBPVOVBZSA-N

2.1.4 Canonical SMILES

COC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)C=C1

2.1.5 Isomeric SMILES

COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)O)C=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3-o-methylnaltrexone

2. 16617-07-5

3. Naltrexone-3-methyl Ether

4. O3-methyl-(-)-naltrexone

5. Naltrexone 3-methyl Ether

6. Chembl387016

7. Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)-

8. Methoxynaltrexone,3

9. Morphinan-6-one, 17-(cyclopropylmethyl)-4,5alpha-epoy-14-hydroxy-3-methoxy-

10. (4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

11. N-cyclopropylmethyl Noroxycodone

12. Schembl15241475

13. Dtxsid70937172

14. Dsmngwouqmytjh-mbpvovbzsa-n

15. Bdbm50195664

16. Ls-183742

17. A937608

18. 17-(cyclopropylmethyl)-14-hydroxy-3-methoxy-4,5-epoxymorphinan-6-one

19. (1s,5r,13r,17s)-4-(cyclopropylmethyl)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one

20. (4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,3,4,4a,5,6-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7ah)-one

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₅NO₄
Molecular Weight	355.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	59
Heavy Atom Count	26
Formal Charge	0
Complexity	636
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	1

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CAS 16617-07-5

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