(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) hexadecanoate
PubChem CID: 5318818
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) hexadecanoate, Kleinioxanthrone-3, 1,8-dihydroxy-3-methyl-9(10h)-anthracenone-10-oxyhexadecanoate |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C31H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLZLSRCDCWZALP-UHFFFAOYSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -3.087 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.879 |
| Compound Name | (4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.618133066666665 |
| Inchi | InChI=1S/C31H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27(34)36-31-23-17-16-18-25(32)28(23)30(35)29-24(31)20-22(2)21-26(29)33/h16-18,20-21,31-33H,3-15,19H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Kleinii (Plant) Rel Props:Source_db:cmaup_ingredients