H4S
Summary
| Name: | N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide |
| Formula: | C50 H100 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 841.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S,3S,4R)-3,4-bis(oxidanyl)-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(O)C(O)CCCCCCCCCCCCCC)CNC1C(O)C(O)C(O)C(O)C1)CCCCCCCCCCCCCCCCCCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CNC1CC(C(C(C1O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O |
| InChI | InChI | 1.03 | InChI=1S/C50H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-51,53-54,56-59H,3-41H2,1-2H3,(H,52,55)/t42-,43-,44+,45-,47-,48-,49+,50+/m0/s1 |
| InChIKey | InChI | 1.03 | XXEARWSQDQWKKF-KVWQTNEHSA-N |
