CHEBI:32121 - Saquinavir mesylate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Saquinavir mesylate
ChEBI ID CHEBI:32121
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C38H50N6O5.CH4O3S
Net Charge 0
Average Mass 766.949
Monoisotopic Mass 766.37238
InChI InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1
InChIKey IRHXGOXEBNJUSN-YOXDLBRISA-N
SMILES CS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
ChEBI Ontology
Outgoing Saquinavir mesylate (CHEBI:32121) is a organic molecular entity (CHEBI:50860)
Synonyms Sources
Saquinavir mesilate KEGG COMPOUND
Saquinavir mesylate KEGG COMPOUND
Manual Xrefs Databases
C12560 KEGG COMPOUND
D01160 KEGG DRUG
View more database links
Registry Number Type Source
149845-06-7 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014