Pregnane-3,20-diol 3-sulfate
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-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
Also Known As: Pregnane-3,20-diol 3-sulfate|pregnane-3,20-diol3-sulfate|P-3,20-DS|KST-1A7963|5alpha-Pregnane-3beta,20alpha-diol 3-sulfate|5alpha-Pregnane-3beta,20alpha-diol 3-sulphate|5|A-pregnan-3|A, 20|A-diol sulfate|20-Hydroxypregnan-3-yl hydrogen sulfate|5|A-pregnan-3|A, 20|A-diol monosulfate|(3|A,5|A,20s)-20-hydroxypregnan-3-yl hydrogen sulfate|5 alpha-pregnane-3 beta, 20 alpha-diol 3-sulfate|(20S)-20-Hydroxy-5alpha-pregnan-3beta-yl hydrogen sulfate|Pregnane-3,20-diol, 3-(hydrogen sulfate), (3beta,5alpha,20S)-|[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-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|((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-hydroxyethyl)-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
| Molecular Formula | C21H36O5S |
|---|---|
| Molecular Weight | 400.22833 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 92.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 400.22833 |
| Monoisotopic Mass | 400.22833 |
| Heavy Atoms | 27 |
| Complexity | 673.0 |
Chemical Identifiers
| CAS Number | 7357-55-3 |
|---|---|
| SMILES | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)O |
| InChIKey | ZIVKBPVUJZDVBI-ZVPCKFNKSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pregnane-3,20-diol 3-sulfate (CAS 7357-55-3), with molecular formula C21H36O5S and molecular weight 400.22833 g/mol. IUPAC: [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-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.