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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H30O8S2
Molecular Weight 462.577
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 17.ALPHA.-ETHYNYL-5.ALPHA.-ESTRANE-3.BETA.,17.BETA.-DIOL DISULFATE

SMILES

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

InChI

InChIKey=WGWORMUWLSJVTM-WSIJOFGPSA-N
InChI=1S/C20H30O8S2/c1-3-20(28-30(24,25)26)11-9-18-17-6-4-13-12-14(27-29(21,22)23)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18H,4-12H2,2H3,(H,21,22,23)(H,24,25,26)/t13-,14-,15-,16+,17+,18-,19-,20-/m0/s1

HIDE SMILES / InChI

Molecular Formula C20H30O8S2
Molecular Weight 462.577
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 08:50:52 GMT 2023
Edited
by admin
on Sat Dec 16 08:50:52 GMT 2023
Record UNII
44FPL55EM7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
17.ALPHA.-ETHYNYL-5.ALPHA.-ESTRANE-3.BETA.,17.BETA.-DIOL DISULFATE
Common Name English
19-NORPREGN-20-YNE-3,17-DIOL, BIS(HYDROGEN SULFATE), (3.BETA.,5.ALPHA.,17.ALPHA.)-
Common Name English
3.BETA.,5.ALPHA.-TETRAHYDRONORETHINDRONE DISULFATE
Common Name English
Code System Code Type Description
PUBCHEM
156596507
Created by admin on Sat Dec 16 08:50:52 GMT 2023 , Edited by admin on Sat Dec 16 08:50:52 GMT 2023
PRIMARY
FDA UNII
44FPL55EM7
Created by admin on Sat Dec 16 08:50:52 GMT 2023 , Edited by admin on Sat Dec 16 08:50:52 GMT 2023
PRIMARY
CAS
110025-25-7
Created by admin on Sat Dec 16 08:50:52 GMT 2023 , Edited by admin on Sat Dec 16 08:50:52 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
<2; Unit: mcg/24hr; 1mg (50mcg mestranol) q.d. oral administration; analyzed on the 7th, 14th, and 21st days (two females)
IN-VIVO
URINE