F61
Summary
Name: | N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide |
Formula: | C35 H69 N O9 |
Formal charge: | 0 |
Formula weight: | 647.924 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide |
OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]undecanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(OC1C(C(C(C(O1)CO)O)O)O)C(NC(CCCCCCCCCC)=O)C(C(O)CCCCCCCCCCCCCC)O |
InChI | InChI | 1.03 | InChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-28(38)31(40)27(36-30(39)24-22-20-18-12-10-8-6-4-2)26-44-35-34(43)33(42)32(41)29(25-37)45-35/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32-,33-,34+,35-/m0/s1 |
InChIKey | InChI | 1.03 | XAGHGLSSJDVTMX-NOUVZJLJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC |
SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC)O)O |