EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:42472 - BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER

Default Structure
ChEBI IDCHEBI:42472
ChEBI NameBENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER
Stars
DownloadsMolfile
FormulaC51H76N2O14
Net Charge0
Average Mass941.169
Monoisotopic Mass940.52966
SMILES[H]O[C@]12O[C@]([H])([C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])/C(C([H])([H])[H])=C(\[H])[C@@]([H])(C([H])([H])C([H])([H])OC(=O)N([H])C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(/C(=C(\[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C3([H])[H])C([H])([H])[H])OC(=O)[C@@]3([H])N(C(=O)C1=O)C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[H]
InChIInChI=1S/C51H76N2O14/c1-30-22-31(2)24-43(63-7)46-44(64-8)26-33(4)51(61,67-46)47(57)48(58)53-20-13-12-16-38(53)49(59)66-45(32(3)25-36-17-18-39(54)42(27-36)62-6)34(5)40(55)28-41(56)37(23-30)19-21-65-50(60)52-29-35-14-10-9-11-15-35/h9-11,14-15,23,25,31,33-34,36-40,42-46,54-55,61H,12-13,16-22,24,26-29H2,1-8H3,(H,52,60)/b30-23+,32-25+/t31-,33+,34+,36-,37+,38-,39+,40-,42+,43-,44-,45+,46+,51+/m0/s1
InChIKeyJEQCTALUECDHLT-VQBDMAPKSA-N
ChEBI Ontology
Outgoing Relation(s)
BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER (CHEBI:42472) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,7,20,21-tetraoxo-1,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-8-yl]ethyl benzylcarbamatePDBeChem
BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTERPDBeChem
Manual XrefsDatabases
FKAPDBeChem