[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)-2-oxochromen-7-yl] hexadecanoate
PubChem CID: 71716724
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| Compound Synonyms | CHEMBL2312455 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)-2-oxochromen-7-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.1 |
| Molecular Formula | C43H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQNQRJYBGOLVRS-TVKQRKNISA-N |
| Fcsp3 | 0.6511627906976745 |
| Logs | -2.845 |
| Rotatable Bond Count | 26.0 |
| Logd | 5.861 |
| Compound Name | [6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)-2-oxochromen-7-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 695.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.3929628 |
| Inchi | InChI=1S/C43H66O7/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-26-36(45)49-42-33(28-27-31(6)25-23-24-30(4)5)41(48)38-34(35(44)10-3)29-37(46)50-43(38)39(42)40(47)32(7)9-2/h24,27,29,32,35,44,48H,8-23,25-26,28H2,1-7H3/b31-27+ |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1=C(C2=C(C(=CC(=O)O2)C(CC)O)C(=C1C/C=C(\C)/CCC=C(C)C)O)C(=O)C(C)CC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients