(1S,4aR)-7,10-dihydroxy-1-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID: 15511428
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4aR)-7,10-dihydroxy-1-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJOVGUXTTUZJSJ-QZTJIDSGSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.054 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.103 |
| Compound Name | (1S,4aR)-7,10-dihydroxy-1-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.58853127826087 |
| Inchi | InChI=1S/C18H22O5/c1-17(9-19)5-4-6-18(2)11-8-13(23-3)12(20)7-10(11)14(21)15(22)16(17)18/h7-8,19-20,22H,4-6,9H2,1-3H3/t17-,18-/m1/s1 |
| Smiles | C[C@@]1(CCC[C@]2(C1=C(C(=O)C3=CC(=C(C=C32)OC)O)O)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients