3-Docosoxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
PubChem CID: 5320941
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL16227136 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-docosoxy-1,8-dihydroxy-6-methylanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 14.0 |
| Molecular Formula | C37H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PASFAROVHZSTNQ-UHFFFAOYSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -2.83 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.206 |
| Compound Name | 3-Docosoxy-1,8-dihydroxy-6-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 578.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.033399371428574 |
| Inchi | InChI=1S/C37H54O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42-29-26-31-35(33(39)27-29)37(41)34-30(36(31)40)24-28(2)25-32(34)38/h24-27,38-39H,3-23H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCOC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients