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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H36O3
Molecular Weight 336.5087
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALLOPREGNANE-3.BETA.,17.ALPHA.,20.BETA.-TRIOL

SMILES

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

InChI

InChIKey=SCPADBBISMMJAW-IPNMKUGPSA-N
InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,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.,17.ALPHA.,20.BETA.-TRIOL [MI]
Preferred Name English
ALLOPREGNANE-3.BETA.,17.ALPHA.,20.BETA.-TRIOL
MI  
Common Name English
PREGNANE-3,17,20-TRIOL, (3.BETA.,5.ALPHA.,20R)-
Systematic Name English
5.ALPHA.-PREGNANE-3.BETA.,17,20.BETA.-TRIOL
Systematic Name English
REICHSTEIN'S SUBSTANCE J
Common Name English
Code System Code Type Description
ECHA (EC/EINECS)
208-299-1
Created by admin on Mon Mar 31 22:27:24 GMT 2025 , Edited by admin on Mon Mar 31 22:27:24 GMT 2025
PRIMARY
EPA CompTox
DTXSID601290202
Created by admin on Mon Mar 31 22:27:24 GMT 2025 , Edited by admin on Mon Mar 31 22:27:24 GMT 2025
PRIMARY
FDA UNII
OHA56HPE4E
Created by admin on Mon Mar 31 22:27:24 GMT 2025 , Edited by admin on Mon Mar 31 22:27:24 GMT 2025
PRIMARY
PUBCHEM
12358748
Created by admin on Mon Mar 31 22:27:24 GMT 2025 , Edited by admin on Mon Mar 31 22:27:24 GMT 2025
PRIMARY
MERCK INDEX
m16
Created by admin on Mon Mar 31 22:27:24 GMT 2025 , Edited by admin on Mon Mar 31 22:27:24 GMT 2025
PRIMARY Merck Index
CAS
520-86-5
Created by admin on Mon Mar 31 22:27:24 GMT 2025 , Edited by admin on Mon Mar 31 22:27:24 GMT 2025
PRIMARY