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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H44O2
Molecular Weight 412.6478
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 3
Charge 0

SHOW SMILES / InChI
Structure of (5Z,7E,22E)-9,10-SECOERGOSTA-5,7,10(19),22-TETRAENE-1.BETA.,3.BETA.-DIOL

SMILES

[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C3\C[C@H](O)C[C@H](O)C3=C)[C@H](C)\C=C\[C@H](C)C(C)C

InChI

InChIKey=HKXBNHCUPKIYDM-CRQFQJQMSA-N
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24-,25+,26-,27-,28+/m0/s1

HIDE SMILES / InChI

Molecular Formula C28H44O2
Molecular Weight 412.6478
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 3
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:13:52 UTC 2023
Edited
by admin
on Sat Dec 16 16:13:52 UTC 2023
Record UNII
5SOF5ZD0HY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(5Z,7E,22E)-9,10-SECOERGOSTA-5,7,10(19),22-TETRAENE-1.BETA.,3.BETA.-DIOL
Systematic Name English
.BETA.-DOXERCALCIFEROL [USP IMPURITY]
Common Name English
1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-1-((1R,2E,4R)-1,4,5-TRIMETHYL-2-HEXEN-1-YL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1S,3S,5Z)-
Systematic Name English
.BETA.-DOXERCALCIFEROL
Common Name English
Code System Code Type Description
FDA UNII
5SOF5ZD0HY
Created by admin on Sat Dec 16 16:13:52 UTC 2023 , Edited by admin on Sat Dec 16 16:13:52 UTC 2023
PRIMARY
CAS
216309-44-3
Created by admin on Sat Dec 16 16:13:52 UTC 2023 , Edited by admin on Sat Dec 16 16:13:52 UTC 2023
PRIMARY
PUBCHEM
9801807
Created by admin on Sat Dec 16 16:13:52 UTC 2023 , Edited by admin on Sat Dec 16 16:13:52 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
If possible from manufacturing process
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP