(2,3,6-trihydroxy-4,5-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl) decanoate
PubChem CID: 5318819
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (2,3,6-trihydroxy-4,5-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl) decanoate, Kleinioxanthrone-4, 2,6,7-trihydroxy-1,8-dimethoxy-3-methyl-9(10h)-anthracenone-10-oxydecanoate |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,3,6-trihydroxy-4,5-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl) decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOLBIWPYWYOJKT-UHFFFAOYSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.438 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.739 |
| Compound Name | (2,3,6-trihydroxy-4,5-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl) decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1865924857142875 |
| Inchi | InChI=1S/C27H34O8/c1-5-6-7-8-9-10-11-12-19(29)35-25-16-13-15(2)22(30)26(33-3)20(16)24(32)21-17(25)14-18(28)23(31)27(21)34-4/h13-14,25,28,30-31H,5-12H2,1-4H3 |
| Smiles | CCCCCCCCCC(=O)OC1C2=CC(=C(C(=C2C(=O)C3=C1C=C(C(=C3OC)O)C)OC)O)O |
| 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