CAS 906-83-2

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Chemistry

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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

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 Formula	C₂₃H₃₆O₃
Molecular Weight	360.5 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	360.26644501 g/mol
Monoisotopic Mass	360.26644501 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	598
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1