E77

(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide

Created:2017-12-04
Last modified:  2020-06-03

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count2
Bond Count64
Aromatic Bond Count12
2D diagram of E77

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Chemical Component Summary

Name(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide
Systematic Name (OpenEye OEToolkits)(4~{S})-4-[(1~{R})-1,2-bis(oxidanyl)ethyl]-~{N},~{N}-dimethyl-2-oxidanylidene-11,16-dioxa-3-azatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaene-19-carboxamide
FormulaC24 H30 N2 O6
Molecular Weight442.505
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)ccc3)(O)CO
SMILESCACTVS3.385CN(C)C(=O)c1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c2)c1)[CH](O)CO)c3
SMILESOpenEye OEToolkits2.0.6CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)CC(NC2=O)C(CO)O
Canonical SMILESCACTVS3.385 CN(C)C(=O)c1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@@H](O)CO)c3
Canonical SMILESOpenEye OEToolkits2.0.6 CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)C[C@H](NC2=O)[C@H](CO)O
InChIInChI1.03 InChI=1S/C24H30N2O6/c1-26(2)24(30)18-12-17-13-20(14-18)32-9-4-3-8-31-19-7-5-6-16(10-19)11-21(22(28)15-27)25-23(17)29/h5-7,10,12-14,21-22,27-28H,3-4,8-9,11,15H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyInChI1.03 YKCXDIPNOWOCAE-VXKWHMMOSA-N

Related Resource References

Resource NameReference
PubChem 146048106