[3-[(9Z,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12E,15E)-octadeca-9,12,15-trienoate
PubChem CID: 162813620
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [3-[(9Z,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C45H74O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEQKWOLGALCRRM-PXKYTJQLSA-N |
| Fcsp3 | 0.6888888888888889 |
| Logs | -2.828 |
| Rotatable Bond Count | 35.0 |
| Logd | 5.006 |
| Compound Name | [3-[(9Z,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 774.528 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.528 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 775.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -8.635477400000003 |
| Inchi | InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(54-45-44(51)43(50)42(49)39(35-46)55-45)37-53-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17-,20-18-/t39-,42+,43+,44-,45-/m1/s1 |
| Smiles | CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)OCC(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)COC(=O)CCCCCCC/C=C\C/C=C/C/C=C/CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Source_db:cmaup_ingredients