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CHEBI:41113 - BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2.2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARBAMATE

Default Structure
ChEBI IDCHEBI:41113
ChEBI NameBENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2.2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARBAMATE
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC33H36N6O9
Net Charge0
Average Mass660.684
Monoisotopic Mass660.25438
SMILES[H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]2([H])C(=O)N([H])[C@@]([H])(C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])c3c([H])c([H])c(c([H])c3[H])Oc3c([H])c(c([H])c([H])c3[N+](=O)[O-])C2([H])[H])c([H])c1[H]
InChIInChI=1S/C33H36N6O9/c1-2-14-35-30(41)24-15-20-8-11-23(12-9-20)48-28-17-22(10-13-27(28)39(45)46)16-25(31(42)37-26(18-29(34)40)32(43)36-24)38-33(44)47-19-21-6-4-3-5-7-21/h3-13,17,24-26H,2,14-16,18-19H2,1H3,(H2,34,40)(H,35,41)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-/m0/s1
InChIKeyCJHDBEMQNLQIBH-GSDHBNRESA-N
ChEBI Ontology
Outgoing Relation(s)
BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2.2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARBAMATE (CHEBI:41113) is a unclassifieds (CHEBI:27189)
Synonyms  Source
BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2.2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARBAMATEPDBeChem
benzyl [(9S,12S,15S)-12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-(propylcarbamoyl)-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaen-9-yl]carbamatePDBeChem
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