Asoprisnil

Synopsis, Chemistry

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Also known as: 199396-76-4, J-867, J867, 72w09924wp, Bay86-5294, (8s,11r,13s,14s,17s)-11-[4-[(e)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Molecular Formula

C₂₈H₃₅NO₄

Molecular Weight

449.6 g/mol

InChI Key

GJMNAFGEUJBOCE-MEQIQULJSA-N

FDA UNII

72W09924WP

Asoprisnil (J867) is a selective progesterone receptor modulator. It can be used to treat progesterone sensitive myomata.

1 2D Structure

Asoprisnil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1

2.1.3 InChI Key

GJMNAFGEUJBOCE-MEQIQULJSA-N

2.1.4 Canonical SMILES

CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)C5=CC=C(C=C5)C=NO

2.1.5 Isomeric SMILES

C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)C5=CC=C(C=C5)/C=N/O

2.2 Other Identifiers

2.2.1 UNII

72W09924WP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. J867 Cpd

2.3.2 Depositor-Supplied Synonyms

1. 199396-76-4

2. J-867

3. J867

4. 72w09924wp

5. Bay86-5294

6. (8s,11r,13s,14s,17s)-11-[4-[(e)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

7. 4-[(11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde Oxime

8. Benzaldehyde, 4-[(11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]-, 1-oxime, [c(e)]-

9. Asoprisnil [usan]

10. Asoprisnil (usan/inn)

11. Asoprisnil [usan:inn:ban]

12. Unii-72w09924wp

13. Benzaldehyde, 4-((11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl)-, 1-oxime, (c(e))-

14. Asoprisnil [mi]

15. Asoprisnil [inn]

16. J867 Cpd

17. Asoprisnil [mart.]

18. Asoprisnil [who-dd]

19. Schembl58611

20. Chembl267431

21. Dtxsid40904033

22. Zha39676

23. Db06680

24. 11beta-(4-((e)-(hydroxyimino)methyl)phenyl)-17beta-methoxy-17-(methoxymethyl)estra-4,9-dien-3-one

25. Hy-119433

26. Cs-0068353

27. J 867

28. D02996

29. 11.beta.-(4-((e)-(hydroxyimino)methyl)phenyl)-17.beta.-methoxy-17-(methoxymethyl)estra-4,9-dien-3-one

30. 4-((8s,11r,13s,14s,17s)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl)benzaldehyde Oxime

31. 4-[(11alpha,13alpha,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde Oxime

32. Benzaldehyde, 4-((11.beta.,17.beta.)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl), 1-oxime, (c(e))

33. Benzaldehyde, 4-((11.beta.,17.beta.)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl)-, 1-oxime, (c(e))-

2.4 Create Date

2006-10-24

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₅NO₄
Molecular Weight	449.6 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	449.25660860 g/mol
Monoisotopic Mass	449.25660860 g/mol
Topological Polar Surface Area	68.1 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	867
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1