1,3,8,10-Tetrahydroxy-6-(hydroxymethyl)-10-octadecoxyanthracen-9-one
PubChem CID: 5320942
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,8,10-tetrahydroxy-6-(hydroxymethyl)-10-octadecoxyanthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Molecular Formula | C33H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABZUEKDPGNIZLP-UHFFFAOYSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -3.885 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.549 |
| Compound Name | 1,3,8,10-Tetrahydroxy-6-(hydroxymethyl)-10-octadecoxyanthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 556.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.213288000000002 |
| Inchi | InChI=1S/C33H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-33(39)26-19-24(23-34)20-28(36)30(26)32(38)31-27(33)21-25(35)22-29(31)37/h19-22,34-37,39H,2-18,23H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCOC1(C2=C(C(=CC(=C2)CO)O)C(=O)C3=C1C=C(C=C3O)O)O |
| 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