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CHEBI:51923 - calcium crimson

ChEBI IDCHEBI:51923
ChEBI Namecalcium crimson
Stars
Last Modified18 April 2012
SubmitterInma Spiteri
DownloadsMolfile
FormulaC65H69N5O24S2
Net Charge0
Average Mass1368.412
Monoisotopic Mass1367.37739
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)[O-])c2)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C65H69N5O24S2/c1-39(71)86-35-90-57(75)31-69(32-58(76)91-36-87-40(2)72)52-15-5-6-16-54(52)84-25-26-85-55-29-45(17-20-53(55)70(33-59(77)92-37-88-41(3)73)34-60(78)93-38-89-42(4)74)66-95(79,80)46-18-19-47(56(30-46)96(81,82)83)61-50-27-43-11-7-21-67-23-9-13-48(62(43)67)64(50)94-65-49-14-10-24-68-22-8-12-44(63(49)68)28-51(61)65/h5-6,15-20,27-30,66H,7-14,21-26,31-38H2,1-4H3
InChIKeyIDMLRIMDYVWWRJ-UHFFFAOYSA-N
Roles Classification
Application:
fluorochrome  A fluorescent dye used to stain biological specimens.
ChEBI Ontology
Outgoing Relation(s)
calcium crimson (CHEBI:51923) has role fluorochrome (CHEBI:51217)
calcium crimson (CHEBI:51923) is a ammonium betaine (CHEBI:35284)
calcium crimson (CHEBI:51923) is a sulfonamide (CHEBI:35358)
IUPAC Name 
5-{[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)phenoxy]ethoxy}phenyl]sulfamoyl}-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate
Registry NumbersSources
CAS:138067-54-6ChemIDplus