(2S,4aS,10aS)-2,5,8-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 163028933
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aS,10aS)-2,5,8-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PRKBLPCDOOARTE-BHVCSQLQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.131 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.042 |
| Compound Name | (2S,4aS,10aS)-2,5,8-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.809858430769232 |
| Inchi | InChI=1S/C21H30O5/c1-10(2)14-17(24)15-11(22)9-12-20(3,4)13(23)7-8-21(12,5)16(15)18(25)19(14)26-6/h10,12-13,23-25H,7-9H2,1-6H3/t12-,13+,21+/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CC[C@@H](C([C@H]3CC2=O)(C)C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients