[(7S)-7-methyl-8-oxo-6,7,9,10-tetrahydro-5H-phenanthren-2-yl] hydrogen sulfate
PubChem CID: 73212817
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| Topological Polar Surface Area | 89.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(7S)-7-methyl-8-oxo-6,7,9,10-tetrahydro-5H-phenanthren-2-yl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H16O5S |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNUMGMFTOFJQDG-VIFPVBQESA-N |
| Fcsp3 | 0.4 |
| Logs | -1.175 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.303 |
| Compound Name | [(7S)-7-methyl-8-oxo-6,7,9,10-tetrahydro-5H-phenanthren-2-yl] hydrogen sulfate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.072 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0912295714285714 |
| Inchi | InChI=1S/C15H16O5S/c1-9-2-5-13-12-7-4-11(20-21(17,18)19)8-10(12)3-6-14(13)15(9)16/h4,7-9H,2-3,5-6H2,1H3,(H,17,18,19)/t9-/m0/s1 |
| Smiles | C[C@H]1CCC2=C(C1=O)CCC3=C2C=CC(=C3)OS(=O)(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients