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CHEBI:40369 - C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN

Default Structure
ChEBI IDCHEBI:40369
ChEBI NameC32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN
Stars
DownloadsMolfile
FormulaC53H78N2O12
Net Charge0
Average Mass935.209
Monoisotopic Mass934.55548
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])[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])(Oc4c([H])c([H])c5c(c4[H])c([H])c([H])n5C([H])([H])C([H])([H])[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/C53H78N2O12/c1-11-37-24-31(3)23-32(4)25-46(63-9)49-47(64-10)27-34(6)53(61,67-49)50(58)51(59)55-21-14-13-15-41(55)52(60)66-48(35(7)42(56)30-43(37)57)33(5)26-36-16-19-44(45(28-36)62-8)65-39-17-18-40-38(29-39)20-22-54(40)12-2/h17-18,20,22,24,26,29,32,34-37,41-42,44-49,56,61H,11-16,19,21,23,25,27-28,30H2,1-10H3/b31-24+,33-26+/t32-,34+,35+,36-,37+,41-,42-,44+,45+,46-,47-,48+,49+,53+/m0/s1
InChIKeyCXVGRMOIFTUTMT-IUQQQLKSSA-N
ChEBI Ontology
Outgoing Relation(s)
C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN (CHEBI:40369) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-ethyl-3-[(E)-2-{(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl}-1-methylethenyl]-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetronePDBeChem
C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCINPDBeChem
Manual XrefsDatabases
858PDBeChem