(8R,9S,10R,13S,14S)-14-hydroxy-10,13-dimethyl-1,2,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID: 163070760
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (8R,9S,10R,13S,14S)-14-hydroxy-10,13-dimethyl-1,2,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTBDXTFUXPCGIP-BVRUVYRISA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.369 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.286 |
| Compound Name | (8R,9S,10R,13S,14S)-14-hydroxy-10,13-dimethyl-1,2,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7923676 |
| Inchi | InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h3-4,11,14-15,22H,5-10H2,1-2H3/t14-,15+,17-,18+,19-/m0/s1 |
| Smiles | C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@@]3(CCC4=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients