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

Details

Stereochemistry EPIMERIC
Molecular Formula C27H44O3
Molecular Weight 416.6365
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 6
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of (6R)-2-METHYL-6-((1R,3AS,4E,7AR)-OCTAHYDRO-4-((2Z)-2-((5S)-5-HYDROXY-2-METHYLENECYCLOHEXYLIDENE)ETHYLIDENE)-7A-METHYL-1H-INDEN-1-YL)-2,4-HEPTANEDIOL

SMILES

C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C

InChI

InChIKey=JVBPQHSRTHJMLM-KROKRKHLSA-N
InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23?,24-,25+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H44O3
Molecular Weight 416.6365
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 5 / 6
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 06:21:55 GMT 2025
Edited
by admin
on Wed Apr 02 06:21:55 GMT 2025
Record UNII
UH3E0E5N53
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
23,25-(OH)2D3
Preferred Name English
(6R)-2-METHYL-6-((1R,3AS,4E,7AR)-OCTAHYDRO-4-((2Z)-2-((5S)-5-HYDROXY-2-METHYLENECYCLOHEXYLIDENE)ETHYLIDENE)-7A-METHYL-1H-INDEN-1-YL)-2,4-HEPTANEDIOL
Systematic Name English
2,4-HEPTANEDIOL, 2-METHYL-6-((1R,3AS,4E,7AR)-OCTAHYDRO-4-((2Z)-2-((5S)-5-HYDROXY-2-METHYLENECYCLOHEXYLIDENE)ETHYLIDENE)-7A-METHYL-1H-INDEN-1-YL)-, (6R)-
Systematic Name English
9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-3,23,25-TRIOL, (3.BETA.,5Z,7E)-
Common Name English
Code System Code Type Description
FDA UNII
UH3E0E5N53
Created by admin on Wed Apr 02 06:21:55 GMT 2025 , Edited by admin on Wed Apr 02 06:21:55 GMT 2025
PRIMARY
CAS
77733-16-5
Created by admin on Wed Apr 02 06:21:55 GMT 2025 , Edited by admin on Wed Apr 02 06:21:55 GMT 2025
PRIMARY
EPA CompTox
DTXSID301100436
Created by admin on Wed Apr 02 06:21:55 GMT 2025 , Edited by admin on Wed Apr 02 06:21:55 GMT 2025
PRIMARY
PUBCHEM
20839193
Created by admin on Wed Apr 02 06:21:55 GMT 2025 , Edited by admin on Wed Apr 02 06:21:55 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE