CAS 54024-21-4

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Also known as: Desogestrel impurity c, 54024-21-4, 8i5jc3o57t, Gon-4-en-17-one, 13-ethyl-11-methylene-, (8s,9s,10r,13s,14s)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one, Unii-8i5jc3o57t

Molecular Formula

C₂₀H₂₈O

Molecular Weight

284.4 g/mol

InChI Key

KVNYZZFGXXHVMG-CAVMOMJPSA-N

FDA UNII

8I5JC3O57T

1 2D Structure

CAS 54024-21-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,13S,14S)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

2.1.2 InChI

InChI=1S/C20H28O/c1-3-20-12-13(2)19-15-7-5-4-6-14(15)8-9-16(19)17(20)10-11-18(20)21/h6,15-17,19H,2-5,7-12H2,1H3/t15-,16-,17-,19+,20-/m0/s1

2.1.3 InChI Key

KVNYZZFGXXHVMG-CAVMOMJPSA-N

2.1.4 Canonical SMILES

CCC12CC(=C)C3C(C1CCC2=O)CCC4=CCCCC34

2.1.5 Isomeric SMILES

CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CCCC[C@H]34

2.2 Other Identifiers

2.2.1 UNII

8I5JC3O57T

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 13-ethyl-11-methylenegon-4-en-17-one

2. 13beta-ethyl-11-methylenegon-4-en-17-one

2.3.2 Depositor-Supplied Synonyms

1. Desogestrel Impurity C

2. 54024-21-4

3. 8i5jc3o57t

4. Gon-4-en-17-one, 13-ethyl-11-methylene-

5. (8s,9s,10r,13s,14s)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

6. Unii-8i5jc3o57t

7. Desogestrel Impurity C [ep]

8. Desogestrel Specified Impurity C [ep]

9. 13-ethyl-11-methylene-gon-4-en-17-one

10. 13beta-ethyl-11-methylenegon-4-en-17-one

11. (+)-13beta-ethyl-11-methylenegon-4-en-17-one

12. Schembl6689499

13. Zinc22059087

14. Akos025290382

15. 18-methyl-11-methylene-4eh-17-one

16. 13?-ethyl-11-methylenegon-4-en-17-one

17. 13-ethyl-11-methylene-gon-4-ene-17-one

18. Desogestrel Impurity C [ep Impurity]

19. 13beta-ethyl-11-methylenegona-4-ene-17-one

20. C15950

21. Desogestrel Related Compound D [usp-rs]

22. 024e214

23. Q-102814

24. 13.beta.-ethyl-11-methylenegon-4-en-17-one

25. Desogestrel Related Compound D [usp Impurity]

26. Q27270566

27. (+)-13.beta.-ethyl-11-methylenegon-4-en-17-one

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈O
Molecular Weight	284.4 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	284.214015512 g/mol
Monoisotopic Mass	284.214015512 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	514
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1