12-Epi-Deoxoscalarin

Base Information

• Chemical Name: 12-Epi-Deoxoscalarin
• CAS No.: 64825-80-5
• Molecular Formula: C27H42O4
• Molecular Weight: 430.6
• DSSTox Substance ID: DTXSID201098844
• Nikkaji Number: J1.124.964G
• Wikidata: Q27136535
• ChEMBL ID: CHEMBL497844
• Mol file: 64825-80-5.mol

Synonyms:12-Epi-Deoxoscalarin;CHEBI:68041;64825-80-5;CHEMBL497844;SCHEMBL2321829;DTXSID201098844;Q27136535;(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate;[(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate;Chryseno[1,2-c]furan-1,13-diol, 1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-5b,8,8,11a,13a-pentamethyl-, 13-acetate, (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-

Chemical Property of 12-Epi-Deoxoscalarin

Chemical Property:

• XLogP3: 5.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 430.30830982
• Heavy Atom Count: 31
• Complexity: 801

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5C(OCC5=CC4)O)C)C)(C)C)C
• Isomeric SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)O)C)C)(C)C)C