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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.BETA.-ESTRANE-3.ALPHA.,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-VIVHBNLFSA-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+/m1/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 08:50:50 GMT 2023
Edited
by admin
on Sat Dec 16 08:50:50 GMT 2023
Record UNII
7UK89JA8NQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
17.ALPHA.-ETHYNYL-5.BETA.-ESTRANE-3.ALPHA.,17.BETA.-DIOL DISULFATE
Common Name English
19-NORPREGN-20-YNE-3,17-DIOL, BIS(HYDROGEN SULFATE), (3.ALPHA.,5.BETA.,17.ALPHA.)-
Common Name English
Code System Code Type Description
FDA UNII
7UK89JA8NQ
Created by admin on Sat Dec 16 08:50:50 GMT 2023 , Edited by admin on Sat Dec 16 08:50:50 GMT 2023
PRIMARY
CAS
109293-09-6
Created by admin on Sat Dec 16 08:50:50 GMT 2023 , Edited by admin on Sat Dec 16 08:50:50 GMT 2023
PRIMARY
PUBCHEM
156596439
Created by admin on Sat Dec 16 08:50:50 GMT 2023 , Edited by admin on Sat Dec 16 08:50:50 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
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IN-VIVO
PLASMA