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

Details

Stereochemistry ABSOLUTE
Molecular Formula C25H40O4
Molecular Weight 404.5827
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

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

SMILES

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

InChI

InChIKey=VDZDKQBSTYNFGG-ILKYCFRXSA-N
InChI=1S/C25H40O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3/t15-,18+,19+,20+,21-,22+,23+,24+,25-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ALLOPREGNANE-3.BETA.,20.BETA.-DIOL DIACETATE
MI  
Common Name English
PREGNANE-3,20-DIOL, DIACETATE, (3.BETA.,5.ALPHA.,20R)-
Systematic Name English
ALLOPREGNANE-3.BETA.,20.BETA.-DIOL DIACETATE [MI]
Common Name English
Code System Code Type Description
CAS
6057-94-9
Created by admin on Sat Dec 16 08:10:20 GMT 2023 , Edited by admin on Sat Dec 16 08:10:20 GMT 2023
PRIMARY
FDA UNII
3N6I9ZE156
Created by admin on Sat Dec 16 08:10:20 GMT 2023 , Edited by admin on Sat Dec 16 08:10:20 GMT 2023
PRIMARY
PUBCHEM
111163
Created by admin on Sat Dec 16 08:10:20 GMT 2023 , Edited by admin on Sat Dec 16 08:10:20 GMT 2023
PRIMARY
MERCK INDEX
m1532
Created by admin on Sat Dec 16 08:10:20 GMT 2023 , Edited by admin on Sat Dec 16 08:10:20 GMT 2023
PRIMARY Merck Index