7LP

(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide

Created: 2016-11-14
Last modified:  2017-09-20

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Chemical Details

Formal Charge0
Atom Count104
Chiral Atom Count8
Bond Count105
Aromatic Bond Count6
2D diagram of 7LP
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Chemical Component Summary

Name(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide
Systematic Name (OpenEye OEToolkits)(5~{R},6~{S})-8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-(octanoylamino)-5,6-bis(oxidanyl)-~{N}-(6-phenylhexyl)octanamide
FormulaC34 H58 N2 O10
Molecular Weight654.832
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(CCCCC)CC(=O)NC(COC1OC(C(O)C(O)C1O)CO)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O
SMILESCACTVS3.385CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2
SMILESOpenEye OEToolkits2.0.6CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O
Canonical SMILESCACTVS3.385 CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCCCCC(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCc2ccccc2)O)O
InChIInChI1.03 InChI=1S/C34H58N2O10/c1-2-3-4-5-12-19-29(40)36-25(23-45-34-33(44)32(43)31(42)27(22-37)46-34)30(41)26(38)18-14-20-28(39)35-21-13-7-6-9-15-24-16-10-8-11-17-24/h8,10-11,16-17,25-27,30-34,37-38,41-44H,2-7,9,12-15,18-23H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,30-,31-,32-,33+,34-/m0/s1
InChIKeyInChI1.03 GAPCJLRKOKSZTA-RMRXMYJTSA-N

Related Resource References

Resource NameReference
PubChem 129900334
ChEBI CHEBI:139106