(4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl) (E)-octadec-9-enoate
PubChem CID: 5320939
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl) (E)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C34H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBRSAXVZIFOMBJ-VAWYXSNFSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.417 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.678 |
| Compound Name | (4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl) (E)-octadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.8846632 |
| Inchi | InChI=1S/C34H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)40-34-26-20-24(2)21-28(35)31(26)33(38)32-27(34)22-25(39-3)23-29(32)36/h11-12,20-23,34-36H,4-10,13-19H2,1-3H3/b12-11+ |
| Smiles | CCCCCCCC/C=C/CCCCCCCC(=O)OC1C2=C(C(=CC(=C2)C)O)C(=O)C3=C1C=C(C=C3O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients