CHEBI:221449 - Cyanopeptolin 1003

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cyanopeptolin 1003
ChEBI ID CHEBI:221449
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C47H70ClN9O13
Net Charge 0
Average Mass 1004.580
Monoisotopic Mass 1003.47816
InChI InChI=1S/C47H70ClN9O13/c1-23(2)21-32-41(62)51-31-17-19-36(60)57(45(31)66)39(25(5)6)46(67)55(9)34(22-28-12-14-29(70-48)15-13-28)43(64)53-37(24(3)4)47(68)69-26(7)38(44(65)52-32)54-40(61)30(16-18-35(49)59)50-42(63)33-11-10-20-56(33)27(8)58/h12-15,23-26,30-34,36-39,60H,10-11,16-22H2,1-9H3,(H2,49,59)(H,50,63)(H,51,62)(H,52,65)(H,53,64)(H,54,61)
InChIKey HWAWOAULBRCOMM-UHFFFAOYSA-N
SMILES ClOC1=CC=C(CC2N(C(=O)C(N3C(=O)C(NC(=O)C(CC(C)C)NC(C(C(OC(C(NC2=O)C(C)C)=O)C)NC(=O)C(NC(=O)C4N(C(=O)C)CCC4)CCC(=O)N)=O)CCC3O)C(C)C)C)C=C1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Cyanopeptolin 1003 (CHEBI:221449) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[4-[[12-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-amino-5-oxopentanoyl]amino]-21-hydroxy-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-5-yl]methyl]phenyl] hypochlorite