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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

[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)CCCC(C)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 Sat Dec 16 15:21:18 UTC 2023
Edited
by admin
on Sat Dec 16 15:21:18 UTC 2023
Record UNII
N72HYL8OKC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1.BETA.-CALCIDOL
Common Name English
1.BETA.-HYDROXY VITAMIN D3
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 Sat Dec 16 15:21:18 UTC 2023 , Edited by admin on Sat Dec 16 15:21:18 UTC 2023
PRIMARY
CAS
63181-13-5
Created by admin on Sat Dec 16 15:21:18 UTC 2023 , Edited by admin on Sat Dec 16 15:21:18 UTC 2023
PRIMARY
FDA UNII
N72HYL8OKC
Created by admin on Sat Dec 16 15:21:18 UTC 2023 , Edited by admin on Sat Dec 16 15:21:18 UTC 2023
PRIMARY
PUBCHEM
5283720
Created by admin on Sat Dec 16 15:21:18 UTC 2023 , Edited by admin on Sat Dec 16 15:21:18 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP