EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:141516 - CholEsteryl BODIPY 542/563 C11

ChEBI IDCHEBI:141516
ChEBI NameCholEsteryl BODIPY 542/563 C11
Stars
ASCII NameCholEsteryl BODIPY 542/563 C11
DefinitionA BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3β)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye.
Last Modified2 November 2018
Submittersabrina, zfin
DownloadsMolfile
FormulaC54H77BF2N2O3
Net Charge0
Average Mass851.029
Monoisotopic Mass850.59953
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CCCCCCCCCCc4ccc5n4[B-](F)(F)[N+]4=C(c6ccc(OC)cc6)C=CC4=C5)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=1S/C54H77BF2N2O3/c1-38(2)16-15-17-39(3)48-29-30-49-47-28-22-41-36-46(32-34-53(41,4)50(47)33-35-54(48,49)5)62-52(60)19-14-12-10-8-7-9-11-13-18-42-23-24-43-37-44-25-31-51(59(44)55(56,57)58(42)43)40-20-26-45(61-6)27-21-40/h20-27,31,37-39,46-50H,7-19,28-30,32-36H2,1-6H3/t39-,46+,47+,48-,49+,50+,53+,54-/m1/s1
InChIKeyLNQPBCQHFFFEBZ-QMELCRKVSA-N
Roles Classification
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
CholEsteryl BODIPY 542/563 C11 (CHEBI:141516) is a BODIPY dye (CHEBI:51123)
CholEsteryl BODIPY 542/563 C11 (CHEBI:141516) is a cholesteryl ester (CHEBI:17002)
CholEsteryl BODIPY 542/563 C11 (CHEBI:141516) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(3β)-cholest-5-en-3-yl 11-(5-{[5-(4-methoxyphenyl)-2H-pyrrol-2-ylidene-κN]methyl}-1H-pyrrol-2-yl-κN)undecanoatato](difluoro)boron
Synonyms  Source
CholEsteryl BODIPY 542/563 C11SUBMITTER
CE11-BODIPYSUBMITTER
cholesteryl 4,4-difluoro-5-(4-methoxyphenyl)-4-bora-3a,4a-diaza-s-indacene-3-undecanoateChEBI
[cholest-5-en-3β-yl 11-(5-{[5-(4-methoxyphenyl)-2H-pyrrol-2-ylidene-κN]methyl}-1H-pyrrol-2-yl-κN)undecanoatato](difluoro)boronChEBI
Registry NumbersSources
CAS:151911-45-4ChEBI