[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate
PubChem CID: 67913753
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| Compound Synonyms | SCHEMBL9717201, Q27158321 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 14.0 |
| Is Pains | False |
| Molecular Formula | C38H68O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQZNFGJQTPAURD-NBWQQBAWSA-N |
| Fcsp3 | 0.868421052631579 |
| Rotatable Bond Count | 34.0 |
| Compound Name | [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.491 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 652.491 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 652.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.445414799999998 |
| Inchi | InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)44-31-32(37-35(41)36(42)38(43)46-37)45-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,37,41-42H,3-31H2,1-2H3/t32-,37+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)OC(=O)CCCCCCCCCCCCCCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients