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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 22-oxacalcitriol, 103909-75-7, Prezios, Oxarol, Sch 209579, 1alpha,25-dihydroxy-22-oxavitamin d3

Molecular Formula

C₂₆H₄₂O₄

Molecular Weight

418.6 g/mol

InChI Key

DTXXSJZBSTYZKE-ZDQKKZTESA-N

FDA UNII

N2UJM5NBF6

1 2D Structure

Maxacalcitol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

2.1.2 InChI

InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1

2.1.3 InChI Key

DTXXSJZBSTYZKE-ZDQKKZTESA-N

2.1.4 Canonical SMILES

CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O

2.1.5 Isomeric SMILES

C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)(C)O

2.2 Other Identifiers

2.2.1 UNII

N2UJM5NBF6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,25-dihydroxy-22-oxavitamin D3

2. 22-oxa-1,25-dihydroxyvitamin D3

3. 22-oxa-calcitriol

4. 22-oxacalcitriol

5. Maxacalcitriol

6. Oxarol

2.3.2 Depositor-Supplied Synonyms

1. 22-oxacalcitriol

2. 103909-75-7

3. Prezios

4. Oxarol

5. Sch 209579

6. 1alpha,25-dihydroxy-22-oxavitamin D3

7. Sch-209579

8. Maxacalcitriol

9. N2ujm5nbf6

10. 22-oxa-calcitriol

11. Maxacalcitol [usan]

12. 22-oxa-1,25-dihydroxyvitamin D3

13. (5z,7e)-(1s,3r)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

14. 1alpha,25-dihydroxy-22-oxavitamin D3 / 1alpha,25-dihydroxy-22-oxacholecalciferol

15. (1r,3s,5z)-4-methylene-5-[(2e)-2-[(1s,3as,7as)-octahydro-1-[(1s)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4h-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol

16. (1s,3r,5z,7e,14beta,17alpha,20s)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol

17. Prezios (tn)

18. Unii-n2ujm5nbf6

19. Maxacalcitol [usan:inn]

20. Mc 1275

21. Oxacalcitriol

22. Maxacalcitrol

23. 22-oxacalcitrol

24. Ncgc00183596-01

25. 22-oxa-1,25(oh)2d3

26. Oxarol (tn)

27. Maxacalcitol [mi]

28. Maxacalcitol [inn]

29. Maxacalcitol [jan]

30. Schembl2745

31. Dsstox_cid_28574

32. Dsstox_rid_82846

33. Dsstox_gsid_48648

34. Maxacalcitol [mart.]

35. Maxacalcitol [who-dd]

36. Chembl333950

37. Gtpl2784

38. Maxacalcitol (jan/usan/inn)

39. Dtxsid4048648

40. Chebi:31801

41. 22-oxa-1alpha,25(oh)2d3

42. Amy38741

43. Ex-a4433

44. Zinc4474617

45. Tox21_113001

46. Bdbm50124417

47. Lmst03020060

48. Mfcd00871502

49. Akos005145563

50. Ac-8888

51. Cs-0392

52. Mc-1275

53. (+)-(5z,7e)-(1s,3r,20s)-20-(3-hydroxy-3-methylbutyloxy)-9,10-secopregna-5,7,10(19)-triene-1,3-diol

54. (+)-(5z,7e,20s)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol

55. (1s-(1alpha(r*),3abeta,4e(1s*,3r*,5z),7aalpha))-4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4h-inden-4-ylidiene)ethylidene-1,3-cyclohexanediol

56. 1,3-cyclohexanediol, 4-methylene-5-((2e)-((1s,3as,7as)-octahydro-1-((1s)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4h-inden-4-ylidene)ethylidene)-, (1r,3s,5z)-

57. 1,3-cyclohexanediol, 4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4h-inden-4-ylidene)ethylidene)-, (1s-(1alpha(r*),3abeta,4e(1s*,3r*,5z),7aalpha))-

58. Hy-32339

59. Cas-103909-75-7

60. 22-oxa-1a,25-dihydroxycholecalciferol

61. D01098

62. 909m757

63. Q27083635

64. (5z,7e)-9,10-seco-22-oxacholesta-5,7,10(19)-triene-1a,3?,25-triol

65. (+)-(5z,7e,20s)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1.alpha.,3.beta.-diol

66. (1r,3s,5z)-5-{2-[(1s,3as,4e,7as)-1-[(1s)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1h-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

67. (1s-(1.alpha.(r*),3a.beta.,4e(1s*,3r*,5z),7a.alpha.))-4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4h-inden-4-ylidiene)ethylidene-1,3-cyclohexanediol

68. 1,3-cyclohexanediol,4-methylene-5-[(2e)-2-[(1s,3as,7as)-octahydro-1-[(1s)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4h-inden-4-ylidene]ethylidene]-,(1r,3s,5z)-

2.4 Create Date

2006-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₂O₄
Molecular Weight	418.6 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	418.30830982 g/mol
Monoisotopic Mass	418.30830982 g/mol
Topological Polar Surface Area	69.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	691
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anticarcinogenic Agents

Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Dermatologic Agents

Drugs used to treat or prevent skin disorders or for the routine care of skin. (See all compounds classified as Dermatologic Agents.)

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