7BT

(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

Created: 2016-09-29
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count5
Bond Count60
Aromatic Bond Count6
2D diagram of 7BT
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Chemical Component Summary

Name(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SynonymsLaura237
Systematic Name (OpenEye OEToolkits)(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
FormulaC20 H29 N O9
Molecular Weight427.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cc(C=CC(=O)NCC[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1OC
SMILESOpenEye OEToolkits2.0.6COc1cc(cc(c1OC)OC)C=CC(=O)NCCC2C(C(C(C(O2)CO)O)O)O
Canonical SMILESCACTVS3.385 COc1cc(\C=C/C(=O)NCC[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
Canonical SMILESOpenEye OEToolkits2.0.6 COc1cc(cc(c1OC)OC)/C=C\C(=O)NCC[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChIInChI1.03 InChI=1S/C20H29NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h4-5,8-9,12,15,17-19,22,24-26H,6-7,10H2,1-3H3,(H,21,23)/b5-4-/t12-,15-,17+,18+,19-/m1/s1
InChIKeyInChI1.03 PZZVIPJMQGXDNG-MLJSDRKUSA-N

Related Resource References

Resource NameReference
PubChem 137348587