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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 199798-84-0, Bxl 628, Elocalcitol [inn], Bxl-628, Ro-26-9228, 2wds5f2v6q

Molecular Formula

C₂₉H₄₃FO₂

Molecular Weight

442.6 g/mol

InChI Key

LRLWXBHFPGSUOX-GJQYOBCGSA-N

FDA UNII

2WDS5F2V6Q

Elocalcitol is a calcitriol analog for inhibition of prostate cell growth; in phase II clinical trial in patients with benign prostate hyperplasia (4/2004).

1 2D Structure

Elocalcitol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

2.1.2 InChI

InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1

2.1.3 InChI Key

LRLWXBHFPGSUOX-GJQYOBCGSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

2WDS5F2V6Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bxl-628

2. Bxl628

2.3.2 Depositor-Supplied Synonyms

1. 199798-84-0

2. Bxl 628

3. Elocalcitol [inn]

4. Bxl-628

5. Ro-26-9228

6. 2wds5f2v6q

7. Ro 26-9228

8. (1r,3z,5s)-3-[(2e)-2-[(3as,7as)-1-[(e,2s)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

9. Bxl628

10. Unii-2wds5f2v6q

11. Elocalcitol [mart.]

12. Gtpl2785

13. Schembl12932254

14. Zha79884

15. Zinc4802676

16. 1alpha-fluoro-25-hydroxy-16,23e-diene-26,27-bishomo-20-epi-cholecalciferol

17. Akos025312296

18. Db06194

19. Hy-32345

20. Cs-0001526

21. J3.510.012a

22. E98793

23. 798e840

24. Q27077174

25. 1alpha-fluoro-16-ene-20-epi-23-ene-26,27-bishomo-25-hydroxyvitamin D3

26. (1r,5s,z)-3-((e)-2-((3as,7as)-3-((s,e)-6-ethyl-6-hydroxyoct-4-en-2-yl)-3a-methyl-3a,4,5,6-tetrahydro-1h-inden-7(7ah)-ylidene)ethylidene)-5-fluoro-4-methylenecyclohexanol

27. 1s,3r,5z,7e,23e)-1-fluoro-26,27-dihomo-9,10-secocholesta-5,7,10(19),16,23-pentaene-3,25-diol

28. Cyclohexanol, 3-((1-(5-ethyl-5-hydroxy-1-methyl-3-heptenyl)-3,3a,5,6,7,7a-hexahydro-7a-methyl-4h-inden-4-ylidene)ethylidene)-5-fluoro-4-methylene-, (3as-(1(1r*,3e),3aalpha,4e(1s*,3z,5r*),7abeta))-

29. Cyclohexanol, 3-((2e)-((3as,7as)-1-((1s,3e)-5-ethyl-5-hydroxy-1-methyl-3-heptenyl)-3,3a,5,6,7,7a-hexahydro-7a-methyl-4h-inden-4-ylidene)ethylidene)-5-fluoro-4-methylene-, (1r,3z,5s)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₃FO₂
Molecular Weight	442.6 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	442.32470877 g/mol
Monoisotopic Mass	442.32470877 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	813
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1