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Also known as: 20424-00-4, S377zhw5oe, [(8s,9s,10r,11s,13s,14s,17r)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] propanoate, Deprodone propionate (jan), Deprodone propionate [jan], (8s,9s,10r,11s,13s,14s,17r)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl propionate

Molecular Formula

C₂₄H₃₂O₅

Molecular Weight

400.5 g/mol

InChI Key

DRSFVGQMPYTGJY-GNSLJVCWSA-N

FDA UNII

S377ZHW5OE

1 2D Structure

Deprodone propionate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

2.1.2 InChI

InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1

2.1.3 InChI Key

DRSFVGQMPYTGJY-GNSLJVCWSA-N

2.1.4 Canonical SMILES

CCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)C

2.1.5 Isomeric SMILES

CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)C

2.2 Other Identifiers

2.2.1 UNII

S377ZHW5OE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 20424-00-4

2. S377zhw5oe

3. [(8s,9s,10r,11s,13s,14s,17r)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] Propanoate

4. Deprodone Propionate (jan)

5. Deprodone Propionate [jan]

6. (8s,9s,10r,11s,13s,14s,17r)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl Propionate

7. Deprodone 17-propionate

8. Unii-s377zhw5oe

9. Eclare

10. Allomidon

11. Eclar

12. Allomidon (tn)

13. Einecs 243-810-1

14. 11beta,17-dihydroxypregna-1,4-diene-3,20-dione 17-propionate

15. Schembl124573

16. Niosh/tu4142600

17. Chebi:31465

18. 21-deoxyprednisolone 17-propionate

19. Ex-a3366

20. Zinc3915122

21. Hy-u00190

22. Deprodone Propionate [who-dd]

23. Cs-7283

24. 21-deoxyprednisolone 17alpha-propionate

25. Rd 20000

26. Tu41426000

27. D01434

28. Q-101385

29. Q27288523

30. (11-beta)-11-hydroxy-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione

31. Pregna-1,4-diene-3,20-dione, 11-beta,17-dihydroxy-, 17-propionate

32. Pregna-1,4-diene-3,20-dione,11-hydroxy-17-(1-oxopropoxy)-,(11b)-

33. Pregna-1,4-diene-3,20-dione, 11-hydroxy-17-(1-oxopropoxy)-, (11-beta)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂O₅
Molecular Weight	400.5 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	400.22497412 g/mol
Monoisotopic Mass	400.22497412 g/mol
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	825
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1