V5H
Summary
| Name: | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate |
| Formula: | C45 H85 Br4 O19 P3 |
| Formal charge: | 0 |
| Formula weight: | 1342.682 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-2-[9,10-bis(bromanyl)octadecanoyloxy]-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (9~{R},10~{S})-9,10-bis(bromanyl)octadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)OCC(COC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)C(O)C1OP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C45H85Br4O19P3/c1-3-5-7-9-13-19-25-34(46)36(48)27-21-15-11-17-23-29-38(50)63-31-33(65-39(51)30-24-18-12-16-22-28-37(49)35(47)26-20-14-10-8-6-4-2)32-64-71(61,62)68-43-40(52)41(53)44(66-69(55,56)57)45(42(43)54)67-70(58,59)60/h33-37,40-45,52-54H,3-32H2,1-2H3,(H,61,62)(H2,55,56,57)(H2,58,59,60)/t33-,34-,35?,36+,37?,40+,41-,42-,43+,44+,45+/m0/s1 |
| InChIKey | InChI | 1.06 | WKAVFMZTECGOII-HZNDQETESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC[C@H](Br)[C@H](Br)CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCC[CH](Br)[CH](Br)CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br)Br)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC(C(CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br)Br)Br |
