CHEBI:221406 - Cyanopeptolin 1011

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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 1011
ChEBI ID CHEBI:221406
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H77N9O13
Net Charge 0
Average Mass 1012.216
Monoisotopic Mass 1011.56408
InChI InChI=1S/C50H77N9O13/c1-26(2)22-35-44(64)53-34-18-20-41(62)59(48(34)68)39(24-28(5)6)49(69)57(9)38(25-31-13-15-32(71-10)16-14-31)46(66)55-36(23-27(3)4)50(70)72-29(7)42(47(67)54-35)56-43(63)33(17-19-40(51)61)52-45(65)37-12-11-21-58(37)30(8)60/h13-16,26-29,33-39,41-42,62H,11-12,17-25H2,1-10H3,(H2,51,61)(H,52,65)(H,53,64)(H,54,67)(H,55,66)(H,56,63)
InChIKey BSDLLWKMEPXEAP-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(NC1CC(C)C)=O)CC4=CC=C(OC)C=C4)C)=O)CC(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 1011 (CHEBI:221406) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-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