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Substance Name: 6-Hydroxy-7-thiomethylspirolactone
RN: 42219-60-3
UNII: 4A93WO4Z3G
InChIKey: NWLBSWATTSRBOV-DFSNYPBXSA-N

Note

  • Spironolactone metabolite.

Molecular Formula

  • C23-H32-O4-S

Molecular Weight

  • 404.5678
 
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Names and Synonyms

Name of Substance

  • 6-Hydroxy-7-thiomethylspirolactone

Synonyms

  • 6-OH-7-Sms
  • 6beta-Hydroxy-7alpha-thiomethylspirolactone
  • UNII-4A93WO4Z3G

Systematic Name

  • Pregn-4-ene-21-carboxylic acid, 6,17-dihydroxy-7-(methylthio)-3-oxo-, gamma-lactone, (6beta,7alpha,17alpha)-

Registry Numbers

CAS Registry Number

  • 42219-60-3

FDA UNII

  • 4A93WO4Z3G

System Generated Number

  • 0042219603

Structure Descriptors

InChI

1S/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+/m0/s1

InChIKey

NWLBSWATTSRBOV-DFSNYPBXSA-N

Smiles

CS[C@@H]1[C@@H](O)C2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13