Analyte Name

Allopregnenolone 3beta-Sulfate Triethylamine Salt

CAS Number

251567-12-1

Molecular Formula

C21H31O5S • C6H16N

Molecular Weight

497.73

Accurate Mass

497.32

SMILES

[H][C@]12[C@]3([H])CC[C@@]4([H])C[C@@H](OS(=O)([O-])=O)CC[C@]4(C)[C@@]3([H])CC[C@]1(C)C(C(C)=O)=CC2.CC[NH+](CC)CC

InChI

InChI=1S/C21H32O5S.C6H15N/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;1-4-7(5-2)6-3/h6,14-16,18-19H,4-5,7-12H2,1-3H3,(H,23,24,25);4-6H2,1-3H3/t14-,15-,16-,18-,19-,20-,21+;/m0./s1

IUPAC

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

Alternate CAS Number

251567-11-0

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat