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

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H44O2
Molecular Weight 400.6371
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of 1.BETA.-CALCIDOL

SMILES

CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C3/C[C@@H](O)C[C@@H](O)C3=C

InChI

InChIKey=OFHCOWSQAMBJIW-FLFCXVRSSA-N
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26-,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H44O2
Molecular Weight 400.6371
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 05:24:40 GMT 2025
Edited
by admin
on Wed Apr 02 05:24:40 GMT 2025
Record UNII
N72HYL8OKC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1.BETA.-HYDROXY VITAMIN D3
Preferred Name English
1.BETA.-CALCIDOL
Common Name English
(1R,3R,5Z,7E)-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3-DIOL
Systematic Name English
ALFACALCIDOL IMPURITY B [EP IMPURITY]
Common Name English
9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3-DIOL, (1.BETA.,3.BETA.,5Z,7E)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID30415284
Created by admin on Wed Apr 02 05:24:40 GMT 2025 , Edited by admin on Wed Apr 02 05:24:40 GMT 2025
PRIMARY
CAS
63181-13-5
Created by admin on Wed Apr 02 05:24:40 GMT 2025 , Edited by admin on Wed Apr 02 05:24:40 GMT 2025
PRIMARY
FDA UNII
N72HYL8OKC
Created by admin on Wed Apr 02 05:24:40 GMT 2025 , Edited by admin on Wed Apr 02 05:24:40 GMT 2025
PRIMARY
PUBCHEM
5283720
Created by admin on Wed Apr 02 05:24:40 GMT 2025 , Edited by admin on Wed Apr 02 05:24:40 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP