MVV
Summary
| Name: | (2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate |
| Formula: | C45 H84 O10 |
| Formal charge: | 0 |
| Formula weight: | 785.142 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] octadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(CO)OC(OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC=[C@H]CCCCCCCC)C(C1O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39,42-46,49-51H,3-17,19,21-37H2,1-2H3/b20-18-/t38-,39+,42+,43-,44+,45-/m0/s1 |
| InChIKey | InChI | 1.03 | STIYDDOYHOERHV-JTDQAXPSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC |
