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Also known as: 906-83-2, 5alpha-pregnan-3beta-ol-20-one 3beta-acetate, 3beta-hydroxy-5alpha-pregnan-20-one acetate, [(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate, Allopregnan-3.beta.-ol-20-one acetate, 20-oxopregnan-3-yl acetate #
Molecular Formula
C23H36O3
Molecular Weight
360.5  g/mol
InChI Key
GFHOQCXDABGYAL-POBGKJHXSA-N

CAS 906-83-2
1 2D Structure

CAS 906-83-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
2.1.2 InChI
InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1
2.1.3 InChI Key
GFHOQCXDABGYAL-POBGKJHXSA-N
2.1.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
2.1.5 Isomeric SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 906-83-2

2. 5alpha-pregnan-3beta-ol-20-one 3beta-acetate

3. 3beta-hydroxy-5alpha-pregnan-20-one Acetate

4. [(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] Acetate

5. Allopregnan-3.beta.-ol-20-one Acetate

6. 20-oxopregnan-3-yl Acetate #

7. 5-pregnan-3-ol-20-one 3-acetate

8. 20-oxo-5-beta-pregnan-3-beta-yl Acetate

9. Schembl643029

10. 5.alpha.-pregnan-20-one, 3.beta.-hydroxy-, Acetate

11. Chebi:79918

12. Pregnan-20-one, 3-(acetyloxy)-, (3.beta.,5.alpha.)-

13. Pregnan-3-.beta.-acetoxy-20-one

14. (3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-3-yl Acetate

15. Nsc18318

16. Zinc4683868

17. 5.alpha.-pregnan-20-one, Acetate

18. Nsc-18318

19. Ws-01470

20. 3.beta.-acetoxy-5.alpha.-pregnan-20-one

21. 5

22. A-pregnan-3

23. A-ol-20-one 3

24. A-acetate

25. 5.alpha.-pregnan-3.beta.-ol-20-one, Acetate

26. D86925

27. Q27149082

28. 5alpha-pregnan-3beta-ol-20-one 3beta-acetate, >=98%

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 360.5 g/mol
Molecular Formula C23H36O3
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass360.26644501 g/mol
Monoisotopic Mass360.26644501 g/mol
Topological Polar Surface Area43.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity598
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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