V7B
Summary
| Name: | [(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate |
| Formula: | C43 H80 O15 |
| Formal charge: | 0 |
| Formula weight: | 837.086 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C43H80O15/c1-29(2)21-17-13-9-5-7-11-15-19-23-34(46)53-27-31(55-35(47)24-20-16-12-8-6-10-14-18-22-30(3)4)28-54-42-40(52)38(50)41(33(26-45)57-42)58-43-39(51)37(49)36(48)32(25-44)56-43/h29-33,36-45,48-52H,5-28H2,1-4H3/t31-,32-,33-,36-,37+,38-,39-,40-,41-,42-,43-/m1/s1 |
| InChIKey | InChI | 1.03 | FZSILUNLAKMVHD-KBRRZRKCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)C |
| SMILES | CACTVS | 3.385 | CC(C)CCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CCCCCCCCCCC(=O)OC[C@H](CO[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)O)O)O)OC(=O)CCCCCCCCCCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)CCCCCCCCCCC(C)C |
