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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H30O2
Molecular Weight 302.451
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

SMILES

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

InChI

InChIKey=DPDZKJQFRFZZCW-VIVHBNLFSA-N
InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21-22H,4-12H2,2H3/t13-,14-,15+,16-,17-,18+,19+,20+/m1/s1

HIDE SMILES / InChI

Molecular Formula C20H30O2
Molecular Weight 302.451
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 09:37:40 GMT 2023
Edited
by admin
on Sat Dec 16 09:37:40 GMT 2023
Record UNII
W5AMZ23GWD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
17.ALPHA.-ETHYNYL-5.BETA.-ESTRANE-3.ALPHA.,17.BETA.-DIOL
Common Name English
3.ALPHA.,5.BETA.-TETRAHYDRONORETHISTERONE
Common Name English
19-NOR-5.BETA.,17.ALPHA.-PREGN-20-YNE-3.ALPHA.,17-DIOL
Common Name English
17.ALPHA.-ETHYNYL-5.BETA.-OESTRANE-3.ALPHA.,17.BETA.-DIOL
Common Name English
3.ALPHA.,5.BETA.-TETRAHYDRONORETHINDRONE
Common Name English
19-NORPREGN-20-YNE-3,17-DIOL, (3.ALPHA.,5.BETA.,17.ALPHA.)-
Common Name English
Code System Code Type Description
FDA UNII
W5AMZ23GWD
Created by admin on Sat Dec 16 09:37:40 GMT 2023 , Edited by admin on Sat Dec 16 09:37:40 GMT 2023
PRIMARY
EPA CompTox
DTXSID60948696
Created by admin on Sat Dec 16 09:37:40 GMT 2023 , Edited by admin on Sat Dec 16 09:37:40 GMT 2023
PRIMARY
PUBCHEM
14260696
Created by admin on Sat Dec 16 09:37:40 GMT 2023 , Edited by admin on Sat Dec 16 09:37:40 GMT 2023
PRIMARY
CAS
25796-09-2
Created by admin on Sat Dec 16 09:37:40 GMT 2023 , Edited by admin on Sat Dec 16 09:37:40 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
Unit: mcg in pooled urine (2.5% aliquot from each of the 4 days urine); 25mg q.d. oral administration for 4 days (one woman)
IN-VIVO
URINE