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Also known as: 381212-03-9, M518101, Kt5224xshw, M5181, M-5181, 2-(((1s,3r,5z,7e,20s)-1,3-dihydroxy-9,10-secopregna-5,7,10(19),16-tetraen-20-yl)oxy)-n-(2,2,3,3,3-pentafluoropropyl)acetamide

Molecular Formula

C₂₆H₃₄F₅NO₄

Molecular Weight

519.5 g/mol

InChI Key

SVCSMAZYWOQCBW-NVJMFHFGSA-N

FDA UNII

KT5224XSHW

Pefcalcitol has been investigated for the basic science of Psoriasis.

1 2D Structure

Pefcalcitol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1S)-1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2.1.2 InChI

InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1

2.1.3 InChI Key

SVCSMAZYWOQCBW-NVJMFHFGSA-N

2.1.4 Canonical SMILES

CC(C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)F

2.1.5 Isomeric SMILES

C[C@@H](C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)F

2.2 Other Identifiers

2.2.1 UNII

KT5224XSHW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 381212-03-9

2. M518101

3. Kt5224xshw

4. M5181

5. M-5181

6. 2-(((1s,3r,5z,7e,20s)-1,3-dihydroxy-9,10-secopregna-5,7,10(19),16-tetraen-20-yl)oxy)-n-(2,2,3,3,3-pentafluoropropyl)acetamide

7. Acetamide, 2-((1s)-1-((3as,7e,7as)-7-((2z)-((3s,5r)-3,5-dihydroxy-2-methylenecyclohexylidene)ethylidene)-3a,4,5,6,7,7a-hexahydro-3a-methyl-1h-inden-3-yl)ethoxy)-n-(2,2,3,3,3-pentafluoropropyl)-

8. M-518101

9. 2-[(1s)-1-[(3as,4e,7as)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-1-yl]ethoxy]-n-(2,2,3,3,3-pentafluoropropyl)acetamide

10. Pefcalcitol [inn]

11. Pefcalcitol [usan:inn]

12. Unii-kt5224xshw

13. Pefcalcitol [jan]

14. Pefcalcitol [usan]

15. Pefcalcitol [who-dd]

16. M 518101

17. Pefcalcitol (jan/usan/inn)

18. Schembl2677532

19. Chembl3989862

20. Dtxsid701098518

21. Db11786

22. M-5180

23. Hy-19911

24. Cs-0016943

25. J3.665.950e

26. D10565

27. Q27282425

28. 2-[(1s)-1-[(3as,7as)-7-[(7e)-2-[(2z,3s,5r)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-3a,4,5,6,7,7a-hexahydro-3a-methyl-1h-inden-3-yl]ethoxy]-n-(2,2,3,3,3-pentafluoropropyl)acetamide

2.4 Create Date

2007-06-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₄F₅NO₄
Molecular Weight	519.5 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	519.24079938 g/mol
Monoisotopic Mass	519.24079938 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	955
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1