CHEBI:221433 - Cyanopeptolin 983

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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 983
ChEBI ID CHEBI:221433
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H73N9O13
Net Charge 0
Average Mass 984.162
Monoisotopic Mass 983.53278
InChI InChI=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)
InChIKey KJTDXXKIDVOXOH-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C(NC(=O)C2N(C(=O)C)CCC2)CCC(=O)N)C(=O)NC(C(=O)NC3CCC(N(C(C(N(C(C(NC1C(C)C)=O)CC4=CC=C(OC)C=C4)C)=O)C(C)C)C3=O)O)CC(C)C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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