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CHEBI:45435 - C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG

ChEBI IDCHEBI:45435
ChEBI NameC16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG
Stars
Last Modified3 December 2019
DownloadsMolfile
FormulaC52H77NO13
Net Charge0
Average Mass924.182
Monoisotopic Mass923.53949
SMILES[H]Oc1c([H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[H])/C(C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(=O)C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c1OC([H])([H])[H]
InChIInChI=1S/C52H77NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,21,23,28,31,33-37,39-40,43-44,47-48,54,57,61H,11,15-16,19-20,22,24-27,29-30H2,1-10H3/b14-12+,17-13+,32-18-/t31-,33-,34-,35-,36+,37-,39+,40+,43+,44+,47-,48+,52-/m1/s1
InChIKeyLMDKAEWBVKHXMN-WSWLDWGASA-N
ChEBI Ontology
Outgoing Relation(s)
C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG (CHEBI:45435) is a macrolide lactam (CHEBI:145565)
Synonyms  Source
C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUGPDBeChem
(3S,6R,8S,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-21-ethoxy-9,27-dihydroxy-3-[(1R)-2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-10-methoxy-6,8,12,14,20,26-hexamethyl-7,8,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentonePDBeChem
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