CAS 65445-14-9

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Also known as: 65445-14-9, Trans-alfacalcidol, 9h9h4dcc8t, Brn 4715875, Dtxsid101031732, Alfacalcidol impurity a [ep impurity]

Molecular Formula

C₂₇H₄₄O₂

Molecular Weight

400.6 g/mol

InChI Key

OFHCOWSQAMBJIW-AOSUDXALSA-N

FDA UNII

9H9H4DCC8T

1 2D Structure

CAS 65445-14-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

2.1.2 InChI

InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1

2.1.3 InChI Key

OFHCOWSQAMBJIW-AOSUDXALSA-N

2.2 Other Identifiers

2.2.1 UNII

9H9H4DCC8T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 65445-14-9

2. Trans-alfacalcidol

3. 9h9h4dcc8t

4. Brn 4715875

5. Dtxsid101031732

6. Alfacalcidol Impurity A [ep Impurity]

7. (1-alpha,3-beta,5e,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3-diol

8. 9,10-secocholesta-5,7,10(19)-triene-1,3-diol, (1-alpha,3-beta,5e,7e)-

9. 1.alpha.-hydroxy-5,6-trans-vitamin D3

10. (1s,3r,5e,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3-diol

11. 9,10-secocholesta-5,7,10(19)-triene-1,3-diol, (1.alpha.,3.beta.,5e,7e)-

12. Alfacalcidol Impurity A (ep Impurity)

13. 9,10-secocholesta-5,7,10(19)-triene-1,3-diol, (1alpha,3beta,5e,7e)-

14. Dtxcid701516740

15. 9,10-secocholesta-5,7,10(19)-triene-1,3-diol, (1alpha,3beta,5e,7e)-(9ci)

16. 688-308-7

17. 9,10-secocholesta-5,7,10(19)-triene-1,3-diol, (1a,3b,5e,7e)-

18. 5,6-trans-alfacalcidol

19. (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

20. Alfacalcidol Ep Impurity A

21. Mfcd01684341

22. (5e)-1alpha-hydroxyvitamin D3/(5e)-1alpha-hydroxycholecalciferol

23. (5e)-1alpha-hydroxyvitamin D3 / (5e)-1alpha-hydroxycholecalciferol

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

25. (1s,3r,5e,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3-diol (trans-alfacalcidol)

26. Ncgc00181014-01

27. (1r,3s,e)-5-((e)-2-((1r,3as,7ar)-7a-methyl-1-((r)-6-methylheptan-2-yl)hexahydro-1h-inden-4(2h)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol

28. (1r,3s,e)-5-[(e)-2-[(1r,3as,7ar)-7a-methyl-1-[(r)-6-methylheptan-2-yl]hexahydro-1h-inden-4(2h)-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol

29. Unii-9h9h4dcc8t

30. Chembl3350876

31. Tox21_112664

32. Lmst03020233

33. Akos037649830

34. Cs-13741

35. Sy271256

36. Cas-41294-56-8

37. (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

38. (1r,3s,e)-5-(2-((1r,3as,7ar,e)-7a-methyl-1-((r)-6-methylheptan-2-yl)octahydro-4h-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol

39. 1,3-cyclohexanediol, 5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]octahydro-7a-methyl-4h-inden-4-ylidene]ethylidene]-4-methylene-, (1r,3s)-; 9,10-secocholesta-5,7,10(19)-triene-1,3-diol, (1a,3ss,5e,7e)- (9ci); (5e,7e)-9,10-secocholesta-5,7,10(19)-triene-1a,3ss-diol; Trans-alfacalcidol; 1a-hydroxy-5,6-trans-vitamin D3; Alfacalcidol Impurity A

2.4 Create Date

2006-01-13

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₄O₂
Molecular Weight	400.6 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	40.5
Heavy Atom Count	29
Formal Charge	0
Complexity	643
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

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