[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Base Information

• Chemical Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• CAS No.: 57991-37-4
• Molecular Formula: C21H36O6S
• Molecular Weight: 416.5719
• DSSTox Substance ID: DTXSID40973562

Synonyms:5 alpha-pregnane-3 alpha,20 alpha,21-triol 3-sulfate;5 alpha-pregnane-3 alpha,20 alpha,21-triol 3-sulfate, (3alpha,5beta,20S)-isomer

Chemical Property of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Chemical Property:

• Density: 1.29g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 416.22326004
• Heavy Atom Count: 28
• Complexity: 690

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4C(CO)O)C)OS(=O)(=O)O
• Isomeric SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](CO)O)C)OS(=O)(=O)O

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