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4'-demethylrebeccamycin

PropertiesImage
MNX_IDMNXM2613 Image of MNXM2613
referencechebi:595389
formulaC26H19Cl2N3O7
global charge0
mol weight556.358
InChIKeyNNPBOGAWNUIKAO-RJZBGXQMSA-N
InChIInChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1
SMILESO=C1NC(=O)C2=C3C4=CC=CC(Cl)=C4N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C3NC4=C(Cl)C=CC=C4C3=C12
MNX internals
InChI (mnx)InChI=1/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1 Image of MNXM2613
SMILES (mnx)[CH:1]1=[CH:3][C:8]2=[C:17]([C:10]([Cl:27])=[CH:5]1)[NH:29][C:18]1=[C:20]3[C:14](=[C:16]4[C:15](=[C:13]21)[C:24]([OH:36])=[N:30][C:25]4=[O:37])[C:9]1=[C:19]([C:11]([Cl:28])=[CH:6][CH:2]=[CH:4]1)[N:31]3[C@H:26]1[C@H:23]([OH:35])[C@@H:22]([OH:34])[C@H:21]([OH:33])[C@@H:12]([CH2:7][OH:32])[O:38]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:595389
chebi:595389
NNPBOGAWNUIKAO-RJZBGXQMSA-N 		4'-demethylrebeccamycin
1,11-dichloro-12-(beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
4'-O-Demethylrebeccamycin

kegg.compound:C19700
keggC:C19700
NNPBOGAWNUIKAO-RJZBGXQMSA-N 		4'-O-Demethylrebeccamycin

seed.compound:cpd20948
seedM:cpd20948
NNPBOGAWNUIKAO-RJZBGXQMSA-N 		4'-O-Demethylrebeccamycin
4'-O-demethylrebeccamycin

metacyc.compound:CPD-11756
metacycM:CPD-11756
NNPBOGAWNUIKAO-RJZBGXQMSA-N 		4'-O-demethylrebeccamycin

chebi:611801
keggC:M_C19700
seedM:M_cpd20948 		secondary/obsolete/fantasy identifier