2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-{2-[(9E)-octadec-9-enoyloxy]ethyl}hexofuranoside
PubChem CID: 5284448
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| Compound Synonyms | sorbate80, DSSTox_CID_1175, DSSTox_RID_75992, DSSTox_GSID_21175, SCHEMBL15879, Tox21_303472, NCGC00257261-01, 2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-{2-[(9E)-octadec-9-enoyloxy]ethyl}hexofuranoside, CAS-9005-65-6, NS00013949 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C32H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGPBUVUVZKQNHD-MDZDMXLPSA-N |
| Fcsp3 | 0.90625 |
| Logs | -5.013 |
| Rotatable Bond Count | 31.0 |
| Logd | 3.734 |
| Compound Name | 2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-{2-[(9E)-octadec-9-enoyloxy]ethyl}hexofuranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 604.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.882896400000001 |
| Inchi | InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+ |
| Smiles | CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients