Calcitriol

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 1855
Total Number of Articles : 4773
PubChem 5280453
Molecular Formula

C27H44O3

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

InChI

InChI=1S/C27H44O3/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/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

synonyms
  • calcitriol
  • Rocaltrol
  • Calcijex
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Properties
Property Value
MW 416.6 g/mol
HBD 3
HBA 3
Rotatable Bond Count 6
Exact Mass 416.32904526 g/mol
Monoisotopic Mass 416.32904526 g/mol
Heavy Atom Count 30
Isotope Atom Count 0
Atom Stereo Count 6
Covalent Unit Count 1
Complexity 688
xlogp 5.1
Topological Polar Surface Area 60.7