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Substance Name: Elocalcitol [INN]
RN: 199798-84-0
UNII: 2WDS5F2V6Q
InChIKey: LRLWXBHFPGSUOX-GJQYOBCGSA-N

Note

  • A calcitriol analog for Inhibition of prostate cell growth; in phase II clinical trial in patients with benign prostate hyperplasia (4/2004).

Molecular Formula

  • C29-H43-F-O2

Molecular Weight

  • 442.6547
 
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Names and Synonyms

Name of Substance

  • BXL 628
  • Elocalcitol [INN]

Synonyms

  • 1alpha-Fluoro-25-hydroxy-16,23E-diene-26,27-bishomo-20-epi-cholecalciferol
  • BXL 628
  • Elocalcitol
  • Ro 26-9228
  • UNII-2WDS5F2V6Q

Systematic Names

  • 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))-
  • 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)-

Registry Numbers

CAS Registry Number

  • 199798-84-0

FDA UNII

  • 2WDS5F2V6Q

System Generated Number

  • 0199798840

Structure Descriptors

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

InChIKey

LRLWXBHFPGSUOX-GJQYOBCGSA-N

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