J76
Summary
| Name: | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide |
| Synonyms: | aGSA[8,P5p] |
| Formula: | C33 H56 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 640.805 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (5~{R},6~{S},7~{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}-(4-pentylphenyl)octanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCC(NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)Nc2ccc(cc2)CCCCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C33H56N2O10/c1-3-5-7-8-10-14-28(39)35-24(21-44-33-32(43)31(42)30(41)26(20-36)45-33)29(40)25(37)13-11-15-27(38)34-23-18-16-22(17-19-23)12-9-6-4-2/h16-19,24-26,29-33,36-37,40-43H,3-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25+,26+,29-,30-,31-,32+,33-/m0/s1 |
| InChIKey | InChI | 1.03 | QRKKVWUBZQVXAZ-CQFDOILESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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)Nc2ccc(CCCCC)cc2 |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2ccc(CCCCC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)Nc2ccc(cc2)CCCCC)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2ccc(cc2)CCCCC)O)O |
