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CHEBI:221419 - Cyanopeptolin 997 B

ChEBI IDCHEBI:221419
ChEBI NameCyanopeptolin 997 B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H75N9O13
Net Charge0
Average Mass998.189
Monoisotopic Mass997.54843
SMILESCOc1ccc(CC2C(=O)NC(CC(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/C49H75N9O13/c1-25(2)22-34-43(63)52-33-18-20-39(61)58(47(33)67)41(27(5)6)48(68)56(9)37(24-30-13-15-31(70-10)16-14-30)45(65)54-35(23-26(3)4)49(69)71-28(7)40(46(66)53-34)55-42(62)32(17-19-38(50)60)51-44(64)36-12-11-21-57(36)29(8)59/h13-16,25-28,32-37,39-41,61H,11-12,17-24H2,1-10H3,(H2,50,60)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,62)
InChIKeySXHHUANHHDDXLK-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 997 B (CHEBI:221419) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide