0J1
Summary
| Name: | (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate |
| Formula: | C27 H52 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 694.64 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-nonanoyloxy-3-[oxidanyl-[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] nonanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C27H52O16P2/c1-3-5-7-9-11-13-15-20(28)39-17-19(41-21(29)16-14-12-10-8-6-4-2)18-40-45(37,38)43-27-24(32)22(30)23(31)26(25(27)33)42-44(34,35)36/h19,22-27,30-33H,3-18H2,1-2H3,(H,37,38)(H2,34,35,36)/t19-,22+,23+,24-,25-,26-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | IELCLCXLJSIZNX-ZAIPYKEWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC(=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)O)O)O)OC(=O)CCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCC |
