JXD
Summary
| Name: | 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose |
| Formula: | C46 H78 N2 O17 P2 |
| Formal charge: | 0 |
| Formula weight: | 993.062 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] [[(2~{Z},6~{Z},10~{Z},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(O)C(O)C(C(OC1CO)OC2C(O)C(C(OC2CO)OP(=O)(OP(O)(OC[C@H]=C(CC[C@H]=C(C)CC[C@H]=C(CC\C=C(\CC\C=C(/C)CC[C@H]=C(C)C)C)C)C)=O)O)NC(C)=O)NC(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C46H78N2O17P2/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)25-26-60-66(56,57)65-67(58,59)64-46-40(48-36(9)52)43(55)44(38(28-50)62-46)63-45-39(47-35(8)51)42(54)41(53)37(27-49)61-45/h15,17,19,21,23,25,37-46,49-50,53-55H,10-14,16,18,20,22,24,26-28H2,1-9H3,(H,47,51)(H,48,52)(H,56,57)(H,58,59)/b30-17+,31-19+,32-21-,33-23-,34-25-/t37-,38-,39+,40-,41-,42-,43-,44-,45+,46-/m1/s1 |
| InChIKey | InChI | 1.03 | MUXGVGLOWSLCMK-NSGWRCNHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)[CH](O)[CH]1NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)C)C)C)C)C)C |
