Sodium Prasterone Sulfate Dihydrate

Synopsis, Chemistry

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Also known as: 78590-17-7, Prasterone sulfate sodium hydrate, Prasterone sodium sulfate dihydrate, E1cr8487en, Dehydroisoandrosterone 3-sulfate sodium salt dihydrate, Sodium;[(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate;dihydrate

Molecular Formula

C₁₉H₃₁NaO₇S

Molecular Weight

426.5 g/mol

InChI Key

NLNMKDUYGPNWAO-OXNWJOIVSA-M

FDA UNII

E1CR8487EN

1 2D Structure

Sodium Prasterone Sulfate Dihydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate;dihydrate

2.1.2 InChI

InChI=1S/C19H28O5S.Na.2H2O/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;;;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);;2*1H2/q;+1;;/p-1/t13-,14-,15-,16-,18-,19-;;;/m0.../s1

2.1.3 InChI Key

NLNMKDUYGPNWAO-OXNWJOIVSA-M

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C.O.O.[Na+]

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C.O.O.[Na+]

2.2 Other Identifiers

2.2.1 UNII

E1CR8487EN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 78590-17-7

2. Prasterone Sulfate Sodium Hydrate

3. Prasterone Sodium Sulfate Dihydrate

4. E1cr8487en

5. Dehydroisoandrosterone 3-sulfate Sodium Salt Dihydrate

6. Sodium;[(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] Sulfate;dihydrate

7. Sodium Prasterone Sulfate [jan]

8. Prasterone Sulfate Sodium Salt Dihydrate

9. Unii-e1cr8487en

10. Mylis (tn)

11. Ncgc00093811-01

12. Dsstox_cid_25764

13. Dsstox_rid_81106

14. Dsstox_gsid_45764

15. Chembl3188432

16. Dtxsid9045764

17. Chebi:32148

18. Tox21_111223

19. 3-(sulfooxy)androst-5-en-17-one Sodium Salt, Dihydrate, (3beta)-

20. Androst-5-en-17-one, 3-(sulfooxy)-, Sodium Salt, Dihydrate, (3beta)-

21. Sodium Prasterone Sulfate Hydrate

22. Sodium Prasterone Sulfate Hydrate (jp17)

23. Cas-78590-17-7

24. D01616

25. Prasterone Sodium Sulfate Hydrate [jan]

26. 5-androsten-3beta-ol-17-one Sulphate,sodium Salt

27. Q27276745

28. 5-androsten-3b-ol-17-one Sulfate Sodium Salt Dihydrate

29. Dehydroepiandrosterone Sulfate Sodium Salt Dihydrate

30. 3.beta.-hydroxy-5-androsten-17-one Sodium Sulfate Dihydrate

31. Androst-5-en-17-one, 3-(sulfooxy)-, Sodium Salt, Dihydrate, (3.beta.)-

32. Androst-5-en-17-one, 3.beta.-hydroxy-, Hydrogen Sulfate, Sodium Salt, Dihydrate

33. Dehydroisoandrosterone 3-sulfate Sodium Salt Dihydrate, >=93% (tlc), Powder

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₁NaO₇S
Molecular Weight	426.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	426.16881878 g/mol
Monoisotopic Mass	426.16881878 g/mol
Topological Polar Surface Area	93.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	727
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	4