Allopregnanolone sulfate

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-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: HPOS|allopregnanolone sulfate|3-Hydroxypregnan-3-one 3-sulfate|3-hydroxypregnan-3-one3-sulfate|3alpha-Hydroxy-5alpha-pregnan-20-one sulfate|BA 2782|BREXANOLONE METABOLITE M138|20-Oxopregnan-3-yl hydrogen sulfate|3beta-Hydroxy-5alpha-pregnan-20-one 3-sulfate|20-Oxo-5alpha-pregnan-3beta-ol sulfate|3beta-Hydroxy-5 alpha-pregnan-20-one 3-sulfate|Pregnan-20-one, 3-(sulfooxy)-, (3beta,5alpha)-|SID:134221989|3beta-Hydroxy-5alpha-pregnane-20-one sulfate|3 alpha-hydroxy-5alpha-pregnan-20-one sulfate|20-Oxo-5alpha-pregnan-3beta-yl hydrogen sulfate|3 beta-hydroxy-5alpha-pregnan-20-one 3-sulfate|3-hydroxypregnan-3-one 3-sulfate, (3beta)-isomer|[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-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|3BETA-HYDROXY-5ALPHA-DIHYDROPROGESTERONE SULFATE|5.ALPHA.-PREGNANE-3.BETA.-YL-20-ONE, SULFATE|(3.BETA.,5.ALPHA.)-3-(SULFOOXY)PREGNAN-20-ONE|3-hydroxypregnan-3-one 3-sulfate, (3alpha,5alpha)-isomer|3-hydroxypregnan-3-one 3-sulfate, (3alpha,5beta)-isomer|3.BETA.-HYDROXY-5.ALPHA.-PREGNAN-20-ONE SULFATE|3.BETA.-HYDROXY-5.ALPHA.-DIHYDROPROGESTERONE SULFATE|3.BETA.-HYDROXY-5.ALPHA.-PREGNAN-20-ONE MONOSULFATE|PREGNAN-20-ONE, 3-(SULFOOXY)-, (3.BETA.,5.ALPHA.)-|[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Molecular Formula	C21H34O5S
Molecular Weight	398.2127 g/mol
LogP	4.4223
Topological Polar Surface Area	80.67 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	4
Rotatable Bonds	3
Exact Mass	398.2127
Monoisotopic Mass	398.2127
Heavy Atoms	27
Complexity	718.0836

Chemical Identifiers

CAS Number	7730-00-9
SMILES	CC(=O)[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