95H

~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide

Created:2017-04-23
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count7
Bond Count50
Aromatic Bond Count6
2D diagram of 95H
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Chemical Component Summary

Name~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide
SynonymsRB02
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-nitro-benzamide
FormulaC16 H22 N2 O8 S
Molecular Weight402.419
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(cc2)[N+]([O-])=O)[CH](C)O
SMILESOpenEye OEToolkits2.0.6CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O
Canonical SMILESCACTVS3.385 CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O
InChIInChI1.03 InChI=1S/C16H22N2O8S/c1-7(19)10(14-12(21)11(20)13(22)16(26-14)27-2)17-15(23)8-3-5-9(6-4-8)18(24)25/h3-7,10-14,16,19-22H,1-2H3,(H,17,23)/t7-,10-,11+,12-,13-,14-,16-/m1/s1
InChIKeyInChI1.03 KAMQPAUJKUPLQE-CVTPPLIDSA-N

Related Resource References

Resource NameReference
PubChem 129316476