(2R,4aR,10aR)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 162847503
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4aR,10aR)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHLQPIOUCQBSFL-NNJUXLKUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.862 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.984 |
| Compound Name | (2R,4aR,10aR)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.658759230769231 |
| Inchi | InChI=1S/C21H28O5/c1-10-7-8-21(5)12(11(10)2)9-13(22)14-15(21)19(26-6)18(24)16(17(14)23)20(3,4)25/h10,12,23-25H,2,7-9H2,1,3-6H3/t10-,12-,21-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H](C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(C)(C)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients