233

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Summary

Name:[5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER
Synonyms:BMSC-0013
Formula:C14 H26 N2 O8
Formal charge:0
Molecular weight:350.365 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{6-[(methoxycarbonyl)amino]hexanoyl}-beta-D-galactopyranosylamine
OpenEye OEToolkits1.5.0methyl N-[6-oxo-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC1OC(C(O)C(O)C1O)CO)CCCCCNC(=O)OC
SMILES_CANONICALCACTVS3.341COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SMILESCACTVS3.341COC(=O)NCCCCCC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.5.0COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
SMILESOpenEye OEToolkits1.5.0COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O
InChIInChI1.03InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1
InChIKeyInChI1.03YTYAKGJMNHDUDF-UUWLPUTASA-N
167327
PDB entries from 2020-08-05