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Details

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

SHOW SMILES / InChI
Structure of 3.BETA.-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-FZCSVUEKSA-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 15:08:53 UTC 2023
Edited
by admin
on Sat Dec 16 15:08:53 UTC 2023
Record UNII
A39RY7Z3WG
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3.BETA.-HYDROXY-5.ALPHA.-DIHYDROPROGESTERONE SULFATE
Common Name English
3.BETA.-HYDROXY-5.ALPHA.-PREGNAN-20-ONE MONOSULFATE
Systematic Name English
BREXANOLONE METABOLITE M138
Common Name English
5.ALPHA.-PREGNANE-3.BETA.-YL-20-ONE, SULFATE
Systematic Name English
PREGNAN-20-ONE, 3-(SULFOOXY)-, (3.BETA.,5.ALPHA.)-
Systematic Name English
ALLOPREGNANOLONE SULFATE
Common Name English
BA 2782
Code English
3.BETA.-HYDROXY-5.ALPHA.-PREGNAN-20-ONE SULFATE
Systematic Name English
(3.BETA.,5.ALPHA.)-3-(SULFOOXY)PREGNAN-20-ONE
Systematic Name English
Code System Code Type Description
FDA UNII
A39RY7Z3WG
Created by admin on Sat Dec 16 15:08:53 UTC 2023 , Edited by admin on Sat Dec 16 15:08:53 UTC 2023
PRIMARY
PUBCHEM
3080643
Created by admin on Sat Dec 16 15:08:53 UTC 2023 , Edited by admin on Sat Dec 16 15:08:53 UTC 2023
PRIMARY
EPA CompTox
DTXSID30998547
Created by admin on Sat Dec 16 15:08:53 UTC 2023 , Edited by admin on Sat Dec 16 15:08:53 UTC 2023
PRIMARY
CAS
7730-00-9
Created by admin on Sat Dec 16 15:08:53 UTC 2023 , Edited by admin on Sat Dec 16 15:08:53 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE