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

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H36O2
Molecular Weight 320.5093
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALLOPREGNANE-3.BETA.,20.BETA.-DIOL

SMILES

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

InChI

InChIKey=YWYQTGBBEZQBGO-XFHAOOBSSA-N
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ALLOPREGNANE-3.BETA.,20.BETA.-DIOL
MI  
Common Name English
PREGNANE-3,20-DIOL, (3.BETA.,5.ALPHA.,20R)-
Systematic Name English
PREGNANDIOL III
Common Name English
ALLOPREGNANE-3.BETA.,20.BETA.-DIOL [MI]
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID801020841
Created by admin on Sat Dec 16 08:25:24 GMT 2023 , Edited by admin on Sat Dec 16 08:25:24 GMT 2023
PRIMARY
ECHA (EC/EINECS)
208-223-7
Created by admin on Sat Dec 16 08:25:24 GMT 2023 , Edited by admin on Sat Dec 16 08:25:24 GMT 2023
PRIMARY
PUBCHEM
6452480
Created by admin on Sat Dec 16 08:25:24 GMT 2023 , Edited by admin on Sat Dec 16 08:25:24 GMT 2023
PRIMARY
CAS
516-53-0
Created by admin on Sat Dec 16 08:25:24 GMT 2023 , Edited by admin on Sat Dec 16 08:25:24 GMT 2023
PRIMARY
MERCK INDEX
m1532
Created by admin on Sat Dec 16 08:25:24 GMT 2023 , Edited by admin on Sat Dec 16 08:25:24 GMT 2023
PRIMARY Merck Index
FDA UNII
C14JZ3DU5E
Created by admin on Sat Dec 16 08:25:24 GMT 2023 , Edited by admin on Sat Dec 16 08:25:24 GMT 2023
PRIMARY