(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) octacosanoate
PubChem CID: 5320940
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) octacosanoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.8 |
| Molecular Formula | C43H66O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNTGMQSIVNIXSZ-UHFFFAOYSA-N |
| Fcsp3 | 0.6744186046511628 |
| Logs | -4.657 |
| Rotatable Bond Count | 28.0 |
| Logd | 5.616 |
| Compound Name | (4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) octacosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.491 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 663.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.903075200000004 |
| Inchi | InChI=1S/C43H66O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-39(46)48-43-35-29-28-30-37(44)40(35)42(47)41-36(43)32-34(2)33-38(41)45/h28-30,32-33,43-45H,3-27,31H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients