U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H34O5S
Molecular Weight 398.557
Optical Activity ( + )
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3.ALPHA.-HYDROXY-5.ALPHA.-DIHYDROPROGESTERONE SULFATE

SMILES

[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])C[C@@H](CC[C@]34C)OS(O)(=O)=O

InChI

InChIKey=MENQCIVHHONJLU-SYBPFIFISA-N
InChI=1S/C21H34O5S/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/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H34O5S
Molecular Weight 398.557
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:52:39 GMT 2023
Edited
by admin
on Sat Dec 16 14:52:39 GMT 2023
Record UNII
9VG5ZMS5CJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3.ALPHA.-HYDROXY-5.ALPHA.-DIHYDROPROGESTERONE SULFATE
Systematic Name English
3.ALPHA.-HYDROXY-5.ALPHA.-PREGNANE-20-ONE MONOSULFATE
Systematic Name English
5.ALPHA.-PREGNAN-3.ALPHA.-OL-20-ONE SULFATE
Systematic Name English
BREXANOLONE METABOLITE M139
Common Name English
PREGNAN-20-ONE, 3-(SULFOOXY)-, (3.ALPHA.,5.ALPHA.)-
Systematic Name English
Code System Code Type Description
CAS
29802-94-6
Created by admin on Sat Dec 16 14:52:40 GMT 2023 , Edited by admin on Sat Dec 16 14:52:40 GMT 2023
PRIMARY
FDA UNII
9VG5ZMS5CJ
Created by admin on Sat Dec 16 14:52:40 GMT 2023 , Edited by admin on Sat Dec 16 14:52:40 GMT 2023
PRIMARY
PUBCHEM
21155376
Created by admin on Sat Dec 16 14:52:40 GMT 2023 , Edited by admin on Sat Dec 16 14:52:40 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE