CAS 963-75-7

Chemistry

Chemistry

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Also known as: 963-75-7, 5a-androst-2-en-17-one, 5alpha-androst-2-en-17-one, Ahc8p4e4zl, (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one, Chembl2058267

Molecular Formula

C₁₉H₂₈O

Molecular Weight

272.4 g/mol

InChI Key

ISJVDMWNISUFRJ-HKQXQEGQSA-N

FDA UNII

AHC8P4E4ZL

1 2D Structure

CAS 963-75-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

2.1.2 InChI

InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1

2.1.3 InChI Key

ISJVDMWNISUFRJ-HKQXQEGQSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2=O)CCC4C3(CC=CC4)C

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)C

2.2 Other Identifiers

2.2.1 UNII

AHC8P4E4ZL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5 Alpha-androst-2-en-17-one

2. 5-androst-2-en-17-one

3. 5alpha-androst-2-en-17-one

2.3.2 Depositor-Supplied Synonyms

1. 963-75-7

2. 5a-androst-2-en-17-one

3. 5alpha-androst-2-en-17-one

4. Ahc8p4e4zl

5. (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

6. Chembl2058267

7. (5alpha)-androst-2-en-17-one

8. 5-alpha-androst-2-en-17-one

9. Androst-2-en-17-one, (5.alpha.)-

10. (10s,13s)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

11. 5alpha-androsta-2-en-17-one

12. Nsc-44506

13. Nsc-80614

14. Einecs 213-517-3

15. Nsc 44506

16. Nsc 80614

17. Unii-ahc8p4e4zl

18. 5-androst-2-en-17-one

19. 5a-androst 2-en-17-one

20. 5a-androsta-2-en-17-one

21. 2,5alpha-androsten-17-one

22. Schembl334387

23. 2,(5alpha)-androsten-17-one

24. (5?)-androst-2-en-17-one

25. Dtxsid30914585

26. 10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

27. Zinc3978361

28. Bdbm50388394

29. Mfcd00199476

30. Akos016010532

31. Ac-2001

32. Ba-2662

33. (5?)-androst-2-en-17-one, 90%

34. 17-oxo-5.alpha.-androst-2-ene

35. 5.alpha.-androst-2-ene-17-one

36. As-15121

37. (5.alpha.)-androst-2-en-17-one

38. Cs-0199793

39. 10.14272/isjvdmwnisufrj-hkqxqegqsa-n.1

40. 963a757

41. Doi:10.14272/isjvdmwnisufrj-hkqxqegqsa-n.1

42. (3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9h,9ah,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-one

43. (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-1,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17h-cyclopenta[a]phenanthren-17-one

44. (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-1,5,6,7,8,9,10,11,12,13,15,16-dodecahydro-4h-cyclopenta[a]phen

45. (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-1,5,6,7,8,9,10,11,12,13,15,16-dodecahydro-4h-cyclopenta[a]phenanthren-17(14h)-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₈O
Molecular Weight	272.4 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	272.214015512 g/mol
Monoisotopic Mass	272.214015512 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	464
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
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 963-75-7

CAS 963-75-7

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