5PL
Summary
| Name: | (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE |
| Formula: | C67 H129 N2 O15 P |
| Formal charge: | 0 |
| Formula weight: | 1233.719 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,4S,6R)-6-({[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}methyl)-4-hydroxy-1-{[(15-methylhexadecanoyl)oxy]methyl}-4-oxido-7-oxo-3,5-dioxa-8-aza-4-phosphaheptacos-1-yl 15-methylhexadecanoate |
| OpenEye OEToolkits | 1.7.2 | [3-[[(2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-(nonadecylamino)-1-oxidanylidene-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC(OC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC(C(=O)NCCCCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1NC(=O)C)CO)CCCCCCCCCCCCCC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCCCCCCNC(=O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O)O[P](O)(=O)OC[CH](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C67H129N2O15P/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-68-66(76)60(54-80-67-63(69-57(6)71)65(75)64(74)59(51-70)83-67)84-85(77,78)81-53-58(82-62(73)49-44-39-34-29-24-20-22-27-32-37-42-47-56(4)5)52-79-61(72)48-43-38-33-28-23-19-21-26-31-36-41-46-55(2)3/h55-56,58-60,63-65,67,70,74-75H,7-54H2,1-6H3,(H,68,76)(H,69,71)(H,77,78)/t58-,59-,60-,63-,64-,65-,67+/m1/s1 |
| InChIKey | InChI | 1.03 | LEQHPGOQHCQGAI-TYASGWLASA-N |
