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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H44O5S
Molecular Weight 480.7024
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of 25-HYDROXYVITAMIN D3 3.BETA.-SULFATE

SMILES

C=C/1CC[C@@]([H])(C\C1=C(/[H])\C(\[H])=C\2/CCC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@]([H])(C)CCCC(C)(C)O)OS(=O)(=O)O

InChI

InChIKey=ABCWYYHMKLOVPI-DTOXIADCSA-N
InChI=1S/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H44O5S
Molecular Weight 480.7024
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 16:40:16 UTC 2021
Edited
by admin
on Sat Jun 26 16:40:16 UTC 2021
Record UNII
EU2GIU96Q7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
25-HYDROXYVITAMIN D3 3.BETA.-SULFATE
Common Name English
25OHD3-S
Common Name English
1H-INDENE-1-PENTANOL, OCTAHYDRO-.ALPHA.,.ALPHA.,.EPSILON.,7A-TETRAMETHYL-4-((2Z)-2-((5S)-2-METHYLENE-5-(SULFOOXY)CYCLOHEXYLIDENE)ETHYLIDENE)-, (.EPSILON.R,1R,3AS,4E,7AR)-
Systematic Name English
(.EPSILON.R,1R,3AS,4E,7AR)-OCTAHYDRO-.ALPHA.,.ALPHA.,.EPSILON.,7A-TETRAMETHYL-4-((2Z)-2-((5S)-2-METHYLENE-5-(SULFOOXY)CYCLOHEXYLIDENE)ETHYLIDENE)-1H-INDENE-1-PENTANOL
Systematic Name English
25OHD3-3-O-SULFATE
Common Name English
25-HYDROXYVITAMIN D3 3-SULFATE
Common Name English
Code System Code Type Description
CAS
99447-30-0
Created by admin on Sat Jun 26 16:40:17 UTC 2021 , Edited by admin on Sat Jun 26 16:40:17 UTC 2021
PRIMARY
PUBCHEM
20839185
Created by admin on Sat Jun 26 16:40:17 UTC 2021 , Edited by admin on Sat Jun 26 16:40:17 UTC 2021
PRIMARY
FDA UNII
EU2GIU96Q7
Created by admin on Sat Jun 26 16:40:17 UTC 2021 , Edited by admin on Sat Jun 26 16:40:17 UTC 2021
PRIMARY
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