Alfadione
PubChem CID: 256278
Connections displayed (default: 10).
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| Compound Synonyms | 3-Hydroxypregnane-11,20-dione, Alfadione, Alphaxalone-d5 (major), MLS002694508, Saffan (Salt/Mix), Althesin (Salt/Mix), Alphadione (Salt/Mix), 3.alpha.-Hydroxy-5.alpha.-pregnane-11,20-dione, ALFAXALONE, Renanolone, NCIOpen2_008980, NCIOpen2_009096, CT-1341 (Salt/Mix), SCHEMBL2111685, DTXSID30860311, DUHUCHOQIDJXAT-UHFFFAOYSA-N, HMS3089G16, IDA01468, NSC82861, NSC-82861, 17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one, SMR001550509, 5.alpha.-Pregnane-11, 3.beta.-hydroxy-, NS00043325, 5.alpha.-Pregnan-3.alpha.-ol-11,20-dione, A816992, Pregnane-11, 3-hydroxy-, (3.beta.,5.alpha.)-, 5.alpha.-Pregnane-11,20-dione, 3.alpha.-hydroxy-, Pregnane-11,20-dione, 3-hydroxy-, (3.alpha.,5.alpha.)-, 17-ethanoyl-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUHUCHOQIDJXAT-UHFFFAOYSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.16 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.757 |
| Compound Name | Alfadione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9018008 |
| Inchi | InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3 |
| Smiles | CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients