5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one
PubChem CID: 5322151
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| Compound Synonyms | 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 144049-68-3, 5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-one, DTXSID601196232, 5-Hydroxy-7-methoxy-2-tritriacontylchromone, 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 9CI |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Description | Constituent of the famine food Agave americana. 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-methoxy-2-tritriacontylchromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 18.2 |
| Molecular Formula | C43H74O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCUFPKRXFVNKKD-UHFFFAOYSA-N |
| Fcsp3 | 0.7906976744186046 |
| Logs | -3.477 |
| Rotatable Bond Count | 33.0 |
| Logd | 2.677 |
| Synonyms | 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 9CI, 5-Hydroxy-7-methoxy-2-tritriacontylchromone |
| Compound Name | 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.559 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.559 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 655.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.42872500851064 |
| Inchi | InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients