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

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H44O3
Molecular Weight 416.6365
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 6.BETA.-HYDROPEROXYCHOLEST-4-EN-3-ONE

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](OO)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

InChI

InChIKey=CVJNCIPPOLWWCO-ZAAZJSNSSA-N
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H44O3
Molecular Weight 416.6365
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 10:25:40 GMT 2023
Edited
by admin
on Sat Dec 16 10:25:40 GMT 2023
Record UNII
HY6J4Y6GE6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
6.BETA.-HYDROPEROXYCHOLEST-4-EN-3-ONE
Systematic Name English
6BETA-HYDROPEROXYCHOLEST-4-EN-3-ONE
Systematic Name English
CHOLEST-4-EN-3-ONE, 6-HYDROPEROXY-, (6.BETA.)-
Systematic Name English
HYDROPEROXIDE, 3-OXOCHOLEST-4-EN-6.BETA.-YL
Systematic Name English
CHOLEST-4-ENE-3-ONE 6.BETA.-HYDROPEROXIDE
Systematic Name English
Code System Code Type Description
CAS
2207-76-3
Created by admin on Sat Dec 16 10:25:40 GMT 2023 , Edited by admin on Sat Dec 16 10:25:40 GMT 2023
PRIMARY
PUBCHEM
102224
Created by admin on Sat Dec 16 10:25:40 GMT 2023 , Edited by admin on Sat Dec 16 10:25:40 GMT 2023
PRIMARY
EPA CompTox
DTXSID80944695
Created by admin on Sat Dec 16 10:25:40 GMT 2023 , Edited by admin on Sat Dec 16 10:25:40 GMT 2023
PRIMARY
FDA UNII
HY6J4Y6GE6
Created by admin on Sat Dec 16 10:25:40 GMT 2023 , Edited by admin on Sat Dec 16 10:25:40 GMT 2023
PRIMARY