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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H44O3.H2O
Molecular Weight 434.6517
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of CALCITRIOL MONOHYDRATE

SMILES

O.[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)O

InChI

InChIKey=VMBWEMQRTFKRSU-RFHBVEJWSA-N
InChI=1S/C27H44O3.H2O/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2;/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;1H2/b20-10+,21-11-;/t18-,22-,23-,24+,25+,27-;/m1./s1

HIDE SMILES / InChI

Approval Year

Name Type Language
CALCITRIOL MONOHYDRATE
Common Name English
(5Z,7E)-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1.ALPHA.,3.BETA.,25-TRIOL MONOHYDRATE
Common Name English
Code System Code Type Description
PUBCHEM
71587284
Created by admin on Fri Dec 15 18:54:30 UTC 2023 , Edited by admin on Fri Dec 15 18:54:30 UTC 2023
PRIMARY
CAS
77326-95-5
Created by admin on Fri Dec 15 18:54:30 UTC 2023 , Edited by admin on Fri Dec 15 18:54:30 UTC 2023
PRIMARY
FDA UNII
97SK7L66LH
Created by admin on Fri Dec 15 18:54:30 UTC 2023 , Edited by admin on Fri Dec 15 18:54:30 UTC 2023
PRIMARY