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CHEBI:221433 - Cyanopeptolin 983

ChEBI IDCHEBI:221433
ChEBI NameCyanopeptolin 983
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H73N9O13
Net Charge0
Average Mass984.162
Monoisotopic Mass983.53278
SMILESCOc1ccc(CC2C(=O)NC(C(C)C)C(=O)OC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C3CCCN3C(C)=O)C(=O)NC(CC(C)C)C(=O)NC3CCC(O)N(C3=O)C(C(C)C)C(=O)N2C)cc1
InChIInChI=1S/C48H73N9O13/c1-24(2)22-33-42(62)51-32-18-20-37(60)57(46(32)66)40(26(5)6)47(67)55(9)35(23-29-13-15-30(69-10)16-14-29)44(64)53-38(25(3)4)48(68)70-27(7)39(45(65)52-33)54-41(61)31(17-19-36(49)59)50-43(63)34-12-11-21-56(34)28(8)58/h13-16,24-27,31-35,37-40,60H,11-12,17-23H2,1-10H3,(H2,49,59)(H,50,63)(H,51,62)(H,52,65)(H,53,64)(H,54,61)
InChIKeyKJTDXXKIDVOXOH-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyanopeptolin 983 (CHEBI:221433) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,8-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide