12-Hydroxyerosone
PubChem CID: 44575274
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| Compound Synonyms | 12-Hydroxyerosone, CHEMBL481057 |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13R)-13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQUXSJDSDHAMOY-TZIWHRDSSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.364 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.376 |
| Compound Name | 12-Hydroxyerosone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3498989111111115 |
| Inchi | InChI=1S/C21H18O6/c1-24-17-8-11-3-4-19-21(23,14(11)9-18(17)25-2)20(22)13-7-12-5-6-26-15(12)10-16(13)27-19/h5-10,19,23H,3-4H2,1-2H3/t19-,21-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)CC[C@@H]3[C@]2(C(=O)C4=C(O3)C=C5C(=C4)C=CO5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients