LHI
Summary
| Name: | [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate |
| Formula: | C93 H155 N7 O23 P2 S |
| Formal charge: | 0 |
| Formula weight: | 1833.271 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C93H155N7O23P2S/c1-62(2)29-19-30-63(3)31-20-32-64(4)33-21-34-65(5)35-22-36-66(6)37-23-38-67(7)39-24-40-68(8)41-25-42-69(9)43-26-44-70(10)45-27-46-71(11)47-28-48-72(12)51-54-117-124(111,112)123-125(113,114)122-92-84(98-76(16)104)88(87(79(60-102)120-92)121-91-83(97-75(15)103)86(107)85(106)78(59-101)119-91)118-74(14)90(109)96-73(13)89(108)95-53-56-116-58-57-115-55-52-94-81(105)50-18-17-49-80-82-77(61-126-80)99-93(110)100-82/h29,31,33,35,37,39,41,43,45,47,51,73-74,77-80,82-88,91-92,101-102,106-107H,17-28,30,32,34,36,38,40,42,44,46,48-50,52-61H2,1-16H3,(H,94,105)(H,95,108)(H,96,109)(H,97,103)(H,98,104)(H,111,112)(H,113,114)(H2,99,100,110)/b63-31-,64-33?,65-35?,66-37?,67-39-,68-41-,69-43-,70-45?,71-47?,72-51-/t73-,74+,77-,78+,79+,80-,82-,83+,84+,85-,86+,87+,88+,91-,92+/m0/s1 |
| InChIKey | InChI | 1.03 | WLFSVWBINOGDFX-PARYEQGPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[P](O)(=O)O[P](O)(=O)OC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CCC=C(C)C)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34 |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH](O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)O[P](O)(=O)O[P](O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)NCCOCCOCCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)NCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)NC(=O)[C@@H](C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NCCOCCOCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)NC(=O)C(C)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C |
