DUO

4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER

Created:1999-07-08
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count68
Aromatic Bond Count16
2D diagram of DUO
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Chemical Component Summary

Name4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER
SynonymsDUOCARMYCIN A
Systematic Name (OpenEye OEToolkits)methyl (1S,7R)-5-hydroxy-1,7-dimethyl-8-oxo-3-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-2,6-dihydro-1H-pyrrolo[4,5-e]indole-7-carboxylate
FormulaC26 H27 N3 O8
Molecular Weight509.508
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N3c2cc(O)c1c(C(=O)C(C(=O)OC)(N1)C)c2C(C)C3)c5cc4cc(OC)c(OC)c(OC)c4n5
SMILESCACTVS3.341COC(=O)[C]1(C)Nc2c(O)cc3N(C[CH](C)c3c2C1=O)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC
SMILESOpenEye OEToolkits1.5.0CC1CN(c2c1c3c(c(c2)O)NC(C3=O)(C)C(=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC
Canonical SMILESCACTVS3.341 COC(=O)[C@]1(C)Nc2c(O)cc3N(C[C@@H](C)c3c2C1=O)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H]1CN(c2c1c3c(c(c2)O)N[C@@](C3=O)(C)C(=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC
InChIInChI1.03 InChI=1S/C26H27N3O8/c1-11-10-29(14-9-15(30)20-18(17(11)14)23(31)26(2,28-20)25(33)37-6)24(32)13-7-12-8-16(34-3)21(35-4)22(36-5)19(12)27-13/h7-9,11,27-28,30H,10H2,1-6H3/t11-,26-/m1/s1
InChIKeyInChI1.03 WQAYQZWERWNDPV-RPHGYIDUSA-N

Related Resource References

Resource NameReference
PubChem 5288126