sapphyrin PCI-2051 (CHEBI:50288)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:50288 - sapphyrin PCI-2051

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:50288
ChEBI Name	sapphyrin PCI-2051
Stars
Last Modified	17 July 2008
Submitter	Kirill Degtyarenko
Downloads	Molfile

Formula	C74H115N7O16
Net Charge	0
Average Mass	1358.767
Monoisotopic Mass	1357.84003
SMILES	CCc1c(CC)c2nc1cc1nc(cc3nc(cc4nc(cc5nc2c(CC)c5CC)C(C)=C4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)C(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)=C1C
InChI	InChI=1S/C74H115N7O16/c1-13-55-56(14-2)66-52-70-62(22-20-28-97-74(83)81(25-31-90-43-47-94-39-35-86-11)26-32-91-44-48-95-40-36-87-12)54(8)64(76-70)50-68-58(16-4)60(18-6)72(79-68)71-59(17-5)57(15-3)67(78-71)49-63-53(7)61(69(75-63)51-65(55)77-66)21-19-27-96-73(82)80(23-29-88-41-45-92-37-33-84-9)24-30-89-42-46-93-38-34-85-10/h49-52,77-79H,13-48H2,1-12H3/b63-49-,64-50-,65-51-,66-52-,67-49-,68-50-,69-51-,70-52-,72-71-
InChIKey	ODODIHYPNIFHFG-VMJTVULPSA-N

ChEBI Ontology

Outgoing Relation(s)
	sapphyrin PCI-2051 (CHEBI:50288) has functional parent sapphyrin PCI-2000 (CHEBI:50285)
	sapphyrin PCI-2051 (CHEBI:50288) is a substituted sapphyrin (CHEBI:50287)

IUPAC Name
[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1^2,5.1^7,10.1^12,15.1^17,20]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)