CHEBI:181922 - [(1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate

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ChEBI Name [(1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate
ChEBI ID CHEBI:181922
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H42N2O6
Net Charge 0
Average Mass 538.685
Monoisotopic Mass 538.30429
InChI InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29?,30?,31-/m0/s1
InChIKey ISNYUQWBWALXEY-FIPLRFTCSA-N
SMILES O1[C@@]23[C@@]4([C@@](CC1(O)CC4)(CC=C2[C@]56OCCN(C[C@@]5(C[C@H]3O)C(=CC6)[C@@H](OC(=O)C7=C(NC=C7C)C)C)C)[H])C
ChEBI Ontology
Outgoing [(1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate (CHEBI:181922) is a pyrroles (CHEBI:26455)
IUPAC Name
[(1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate
Manual Xref Database
C13750 KEGG COMPOUND
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