2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate
PubChem CID: 5322148
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| Compound Synonyms | Ricinolein, tri-, Propane-1,2,3-triyl tris(12-hydroxyoctadec-9-enoate), stereoisomer, ZEMPKEQAKRGZGQ-GXCCKLQBSA-N, NSC93749, 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate, 9-Octadecenoic acid, 1,2,3-propanetriyl ester, stereoisomer, 9-Octadecenoic acid, 1,2,3-propanetriyl ester, [R-[R*,R*,R*-(Z,Z,Z)]]- |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 17.8 |
| Molecular Formula | C57H104O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEMPKEQAKRGZGQ-GXCCKLQBSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -3.989 |
| Rotatable Bond Count | 53.0 |
| Logd | 6.403 |
| Compound Name | 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.768 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.768 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 933.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -13.349689999999995 |
| Inchi | InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25+,35-26+,36-27+ |
| Smiles | CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(O)CCCCCC)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients