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Fosfestrol

Fosfestrol

Synopsis, Chemistry

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Also known as: Diethylstilbestrol diphosphate, 522-40-7, Phosphestrol, Honvan, Stilbestrol diphosphate, Phosphoestrolum

Molecular Formula

C₁₈H₂₂O₈P₂

Molecular Weight

428.3 g/mol

InChI Key

NLORYLAYLIXTID-ISLYRVAYSA-N

FDA UNII

A0E0NMA80F

Fosfestrol is the diphosphate ester of a synthetic, nonsteroidal form of estrogen. A well-known teratogen and carcinogen, diethylstilbestrol inhibits the hypothalamic-pituitary-gonadal axis, thereby blocking the testicular synthesis of testosterone, lowering plasma testosterone, and inducing a chemical castration.

1 2D Structure

Fosfestrol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(E)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate

2.1.2 InChI

InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+

2.1.3 InChI Key

NLORYLAYLIXTID-ISLYRVAYSA-N

2.1.4 Canonical SMILES

CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O

2.1.5 Isomeric SMILES

CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O

2.2 Other Identifiers

2.2.1 UNII

A0E0NMA80F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Diethyldioxystilbene Diphosphate

2. Diethylstilbestrol Diphosphate

3. Difostilben

4. Fosfesterol

5. Fosfestrol, (e)-isomer

6. Fosfestrol, 99tc-labeled Cpd

7. Fosfestrol, Disodium Salt, (e)-isomer

8. Fosfestrol, Sodium Salt, (e)-isomer

9. Fosfestrol, Tetrasodium Salt, (e)-isomer

10. Fostestrolum

11. Fostrolin

12. Honvan

13. Kyorin

14. St-52

15. Stilbestrol Diphosphate

16. Stilphostrol

2.3.2 Depositor-Supplied Synonyms

1. Diethylstilbestrol Diphosphate

2. 522-40-7

3. Phosphestrol

4. Honvan

5. Stilbestrol Diphosphate

6. Phosphoestrolum

7. (e)-hex-3-ene-3,4-diylbis(4,1-phenylene) Bis(dihydrogen Phosphate)

8. Fosfestrol [inn]

9. A0e0nma80f

10. [4-[(e)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] Dihydrogen Phosphate

11. Chebi:4532

12. Diethylstilbestrol Diphosphate [usp]

13. Ncgc00181335-01

14. Desdp

15. St52-asta

16. Stilphostrol (tn)

17. Diethylstilbestryl Diphosphate

18. Diethylstilbesterol Diphosphate

19. Fosfestrolum

20. Diethylstilbestrol Diphosphate (usp)

21. Fosfestrolum [inn-latin]

22. Ccris 2778

23. Einecs 208-328-8

24. Unii-a0e0nma80f

25. Phenol, 4,4'-((1e)-1,2-diethyl-1,2-ethenediyl)bis-, Bis(dihydrogen Phosphate)

26. Phenol, 4,4'-[(1e)-1,2-diethyl-1,2-ethenediyl]bis-, Bis(dihydrogen Phosphate)

27. 13425-53-1

28. Fosfestrol [mi]

29. Fosfestrol (jan/inn)

30. Fosfestrol [jan]

31. Alpha,alpha'-diethyl-(e)-4,4'-stilbenediol Bis(dihydrogen Phosphate)

32. Fosfestrol [mart.]

33. Schembl9370

34. Dsstox_cid_26906

35. Dsstox_rid_82005

36. Fosfestrol [who-dd]

37. Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, Bis(dihydrogen Phosphate), (e)-

38. Dsstox_gsid_46906

39. Diethylstilbestrol Bisphosphate

40. Chembl1200598

41. Dtxsid3046906

42. (e)-4,4'-(hex-3-ene-3,4-diyl)bis(4,1-phenylene) Bis(dihydrogen Phosphate)

43. 3-hexene-3,4-diylbis(4,1-phenylene) Bis[dihydrogen (phosphate)]

44. Zinc1531012

45. Tox21_112794

46. 4,4'-stilbenediol, Alpha,alpha'-diethyl-, Bis(dihydrogen Phosphate), (e)-

47. Akos005267157

48. Cas-522-40-7

49. 3,4-bis[p-(phosphonooxy)phenyl]-3-hexene

50. Bb 0266147

51. Diethylstilbestrol Diphosphate [vandf]

52. C08145

53. D00946

54. Sr-01000945066

55. Diethylstilbestrol Diphosphate [orange Book]

56. Q1003185

57. Sr-01000945066-1

58. .alpha.,.alpha.'-diethyl-(e)-4,4'-stilbenediol Bis(dihydrogen Phosphate)

59. [4-[(e)-1-ethyl-2-(4-phosphonooxyphenyl)but-1-enyl]phenyl] Dihydrogen Phosphate

60. 4-{1-ethyl-2-[4-(phosphonooxy)phenyl]-1-butenyl}phenyl Dihydrogen Phosphate

61. Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, Bis(dihydrogen Phosphate), (e)

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂O₈P₂
Molecular Weight	428.3 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	428.07899165 g/mol
Monoisotopic Mass	428.07899165 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	568
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents, Hormonal

Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079) (See all compounds classified as Antineoplastic Agents, Hormonal.)

4.2 ATC Code

L - Antineoplastic and immunomodulating agents

L02 - Endocrine therapy

L02A - Hormones and related agents

L02AA - Estrogens

L02AA04 - Fosfestrol