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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 57333-96-7, Bonalfa, Curatoderm, Tacalcitolum, Tv-02h, Tv-02

Molecular Formula

C₂₇H₄₄O₃

Molecular Weight

416.6 g/mol

InChI Key

BJYLYJCXYAMOFT-RSFVBTMBSA-N

FDA UNII

C2W72OJ5ZU

1 2D Structure

Tacalcitol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-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/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1

2.1.3 InChI Key

BJYLYJCXYAMOFT-RSFVBTMBSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C[C@H](CC[C@H](C(C)C)O)[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

2.2 Other Identifiers

2.2.1 UNII

C2W72OJ5ZU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1 Alpha,24-dihydroxycholecalciferol

2. 1 Alpha,24-dihydroxyvitamin D3

3. 1 Alpha,24-dihydroxyvitamin D3, (1alpha,3beta,5z,7e,24r)-isomer

4. 1 Alpha,24-dihydroxyvitamin D3, (1alpha,3beta,5z,7e,24s)-isomer

5. 1,24-dihydroxycholecalciferol

6. 1,24-dihydroxyvitamin D3

7. Curatoderm

8. Pri-2191

2.3.2 Depositor-Supplied Synonyms

1. 57333-96-7

2. Bonalfa

3. Curatoderm

4. Tacalcitolum

5. Tv-02h

6. Tv-02

7. Unii-c2w72oj5zu

8. Pri 2191

9. 1-alpha,24(r)-dihydroxyvitamin D3

10. (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,5r)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

11. Tv 02

12. Pri-2191

13. C2w72oj5zu

14. 1.alpha.,24-dihydroxyvitamin D3

15. 1alpha,24(r)-dihydroxyvitamin D3

16. Tacalcitol (inn)

17. Tacalcitol [inn]

18. 1,24-dihydroxyvitamin D3

19. (24r)-1alpha,24-dihydroxyvitamin D3 / (24r)-1alpha,24-dihydroxycholecalciferol

20. (5z,7e)-(1s,3r,24r)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol

21. (1r,3s,z)-5-((e)-2-((1r,3as,7ar)-1-((2r,5r)-5-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1h-inden-4(2h)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol

22. Bonalfa (tn)

23. Tacalcitolum [inn-latin]

24. 1,24(r)-dihydroxyvitamin D3

25. Chebi:32176

26. Tacalcitol [inn:ban:jan]

27. Vellutan

28. Apsor

29. Ccris 4211

30. Tv02

31. Tacalcitol [mi]

32. 1alpha,24(oh)2d3

33. Schembl3945

34. Tacalcitol [mart.]

35. Tacalcitol [who-dd]

36. Tv-02hs

37. 1a,24-dihydroxycholecalciferol

38. Gtpl2780

39. Chembl2105611

40. Tacalcitol, >=99% (hplc)

41. Dtxsid90905111

42. Ex-a4429

43. Zinc4474668

44. Bdbm50441892

45. Lmst03020256

46. Akos024458008

47. Cs-0391

48. Db13689

49. (1-alpha,3-beta,5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-1,3,24-triol

50. As-77643

51. Hy-32337

52. (1alpha,24r)-1,24-dihydroxyvitamin D3

53. 1.alpha.,24-dihydroxycholecalciferol

54. D08554

55. 333t967

56. Q155682

57. 1,24(r)-dihydroxyvitamin D3;1.alpha.,24r-dihydroxyvitamin D3

58. (1s,3r,5z,7e,24r)-9,10-secocholesta-5,7,10-triene-1,3,24-triol

59. (+)-(5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-1alpha,3beta,24-triol

60. (1?,3?,5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-1,3,24-triol

61. 1s,3r,5z,7e,24r)-9,10-secocholesta-5,7,10-triene-1,3,24-triol

62. 9,10-secocholesta-5,7,10(19)-triene-1,3,24-triol, (1-alpha,3-beta,5z,7e,24r)-

63. (+)-(5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-1.alpha.,3.beta.,24-triol

2.4 Create Date

2006-01-13

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₄O₃
Molecular Weight	416.6 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	416.32904526 g/mol
Monoisotopic Mass	416.32904526 g/mol
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	676
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
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

Anti-Inflammatory Agents

Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory 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.)

4.2 ATC Code

D - Dermatologicals

D05 - Antipsoriatics

D05A - Antipsoriatics for topical use

D05AX - Other antipsoriatics for topical use

D05AX04 - Tacalcitol

API SUPPLIERS

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CEP/COS

01

LUKASIEWICZ RESEARCH NETWORK- INDUS...

Poland

Medlab Asia & Asia Health

Not Confirmed

Not Confirmed

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Listed Suppliers

01

Haoyuan Chemexpress Co.Ltd

China

Medlab Asia & Asia Health

Not Confirmed

Haoyuan Chemexpress Co.Ltd

China

Medlab Asia & Asia Health

Not Confirmed

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Tacalcitol

About the Company : Haoyuan Chemexpress Co., Ltd., located in Shanghai Zhangjiang Biomedical Base, is a high-tech company specializing in customized chemical synthesis and R&D of pharmaceutical interm...

Haoyuan Chemexpress Co., Ltd., located in Shanghai Zhangjiang Biomedical Base, is a high-tech company specializing in customized chemical synthesis and R&D of pharmaceutical intermediates and new drugs. The company is mainly engaged in customized synthesis of complex small molecule frameworks and pharmaceutical intermediates, and independent R&D of innovative new drugs; and provides services of production technology improvement and consigned new drug development for pharmaceutical enterprises. Haoyuan Chemexpress is committed to researching and developing APIs and pharmaceutical intermediates with high synthesis technology barriers and difficulties and high added value, and also focuses on the synthesis of chiral compounds.

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