(4aS,4bS,8R,8aS,10R)-4a,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-2-one
PubChem CID: 145977682
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| Compound Synonyms | CHEMBL4207298 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,4bS,8R,8aS,10R)-4a,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KECVSZKDNIYIOM-JSRQGNBESA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -2.287 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.259 |
| Compound Name | (4aS,4bS,8R,8aS,10R)-4a,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8134242 |
| Inchi | InChI=1S/C17H26O4/c1-15(10-18)5-3-6-16(2)14(15)9-13(20)12-8-11(19)4-7-17(12,16)21/h8,13-14,18,20-21H,3-7,9-10H2,1-2H3/t13-,14+,15+,16+,17-/m1/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1C[C@H](C3=CC(=O)CC[C@@]32O)O)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients