PWE
Summary
| Name: | (2R)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2S,3S,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate |
| Formula: | C29 H56 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 722.693 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2S,3S,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-butanoyloxy-3-[oxidanyl-[(1~{S},2~{S},3~{S},4~{S},5~{S},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] hexadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(OP(O)(O)=O)C(O)C(C1O)O)O)OP(O)(=O)OCC(COC(CCC)=O)OC(CCCCCCCCCCCCCCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H56O16P2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(31)43-21(19-41-22(30)17-4-2)20-42-47(39,40)45-29-26(34)24(32)25(33)28(27(29)35)44-46(36,37)38/h21,24-29,32-35H,3-20H2,1-2H3,(H,39,40)(H2,36,37,38)/t21-,24+,25+,26+,27-,28+,29+/m1/s1 |
| InChIKey | InChI | 1.03 | NJKPWDMBQIOYJP-IKLUZTLWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)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 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)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 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O |
