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CHEBI:221456 - Cyanopeptolin 1032

ChEBI IDCHEBI:221456
ChEBI NameCyanopeptolin 1032
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H74ClN9O13
Net Charge0
Average Mass1032.634
Monoisotopic Mass1031.50946
SMILESCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(CC(C)C)C(=O)N(C)C(Cc2ccc(O)c(Cl)c2)C(=O)NC(CC(C)C)C(=O)OC1C
InChIInChI=1S/C49H74ClN9O13/c1-24(2)19-33-43(65)53-32-14-17-40(63)59(47(32)69)37(21-26(5)6)48(70)57(9)36(23-29-12-15-38(61)30(50)22-29)45(67)55-34(20-25(3)4)49(71)72-27(7)41(46(68)54-33)56-42(64)31(13-16-39(51)62)52-44(66)35-11-10-18-58(35)28(8)60/h12,15,22,24-27,31-37,40-41,61,63H,10-11,13-14,16-21,23H2,1-9H3,(H2,51,62)(H,52,66)(H,53,65)(H,54,68)(H,55,67)(H,56,64)
InChIKeyKCIPOWIHXZMDTK-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 1032 (CHEBI:221456) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide