0388G963HY

Synopsis, Chemistry

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Also known as: 6000-74-4, Hidroaltesona, Cortisol sodium phosphate, Cortisol 21-(disodium phosphate), Hydrocortone phosphate, Hydrocortisone disodium phosphate

Molecular Formula

C₂₁H₂₉Na₂O₈P

Molecular Weight

486.4 g/mol

InChI Key

RYJIRNNXCHOUTQ-OJJGEMKLSA-L

FDA UNII

0388G963HY

1 2D Structure

0388G963HY

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate

2.1.2 InChI

InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1

2.1.3 InChI Key

RYJIRNNXCHOUTQ-OJJGEMKLSA-L

2.1.4 Canonical SMILES

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]

2.1.5 Isomeric SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]

2.2 Other Identifiers

2.2.1 UNII

0388G963HY

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cortisol 21-phosphate

2. Hydrocortisone 21-phosphate

2.3.2 Depositor-Supplied Synonyms

1. 6000-74-4

2. Hidroaltesona

3. Cortisol Sodium Phosphate

4. Cortisol 21-(disodium Phosphate)

5. Hydrocortone Phosphate

6. Hydrocortisone Disodium Phosphate

7. Hydrocortisone 21-sodium Phosphate

8. Sodium Hydrocortisone 21-phosphate

9. Chebi:5781

10. 0388g963hy

11. Actocortina

12. Efcortesol

13. Physiocortison

14. Idracemi

15. Ncgc00167464-01

16. Unii-0388g963hy

17. Einecs 227-843-9

18. Dsstox_cid_26647

19. Dsstox_rid_81792

20. Hydrocortone Phosphate (tn)

21. Dsstox_gsid_46647

22. Schembl42271

23. Hydrocortisone Sodium Phosphate [usan:usp:ban:jan]

24. Chembl1200968

25. Dtxsid5046647

26. Cortisol, 21-(dihydrogen Phosphate), Disodium Salt

27. Tox21_112468

28. Akos025311211

29. Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, Disodium Salt, (11.beta.)-

30. Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, Disodium Salt, (11beta)-

31. Hydrocortisone 21-phosphate Disodium Salt

32. Cas-6000-74-4

33. Hydrocortisone Sodium Phosphate (jp17/usp)

34. Hydrocortisone Sodium Phosphate [jan]

35. Hydrocortisone Sodium Phosphate [usan]

36. D00977

37. Hydrocortisone Sodium Phosphate [mart.]

38. Hydrocortisone Sodium Phosphate [vandf]

39. Hydrocortisone Sodium Phosphate [who-dd]

40. Hydrocortisone Sodium Phosphate [orange Book]

41. Hydrocortisone 21-phosphate Disodium Salt [mi]

42. Hydrocortisone Sodium Phosphate [usp Monograph]

43. Q27106889

44. Disodium 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl Phosphate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₉Na₂O₈P
Molecular Weight	486.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	486.13954344 g/mol
Monoisotopic Mass	486.13954344 g/mol
Topological Polar Surface Area	147 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	836
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	3