Compound Summary
Alphaxalone
Compound Information
Alphaxalone
Compound Name: | Alphaxalone |
Compound CID: | 104845 |
Synonyms: | Alphaxalone |
Iupac Name: | (3R,5S,8S,9S,10S,13S,14S,17S)-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 |
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/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 |
InChIKey: | DUHUCHOQIDJXAT-OLVMNOGESA-N |
Canonical Smiles: | CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C |
Isomeric Smiles: | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C |
Molecular Weight: | 332.5 |
Molecular Formula: | C21H32O3 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Alphaxalone
Molecular Weight: | 332.5 |
Molecular Formula: | C21H32O3 |
Hydrogen Bond Donor Count: | 1 |
Hydrogen Bond Acceptor Count: | 3 |
Rotatable Bond Count: | 1 |
Heavy Atom Count: | 24 |
Complexity: | 569 |
Synonyms
Alphaxalone
Experimental Data
Alphaxalone
Experimental Data Visualization
Alphaxalone
Statistics Data
Alphaxalone
Statistics Data Visualization
Alphaxalone
