Analyte Name

4-Hydroxy Estradiol 2-L-Cysteine

CAS Number

213130-41-7

Molecular Formula

C21H29NO5S

Molecular Weight

407.52

Accurate Mass

407.1766

SMILES

C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)c(SC[C@H](N)C(=O)O)cc34)[C@@H]1CC[C@@H]2O

InChI

InChI=1S/C21H29NO5S/c1-21-7-6-10-11(14(21)4-5-17(21)23)2-3-12-13(10)8-16(19(25)18(12)24)28-9-15(22)20(26)27/h8,10-11,14-15,17,23-25H,2-7,9,22H2,1H3,(H,26,27)/t10-,11+,14-,15-,17-,21-/m0/s1

IUPAC

(2R)-2-amino-3-[[(8R,9S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]sulfanyl]propanoic acid

Country of Origin

CANADA

Product Format

Neat