Calcifediol

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 222
Total Number of Articles : 450
PubChem 6441383
Molecular Formula

C27H46O3

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](CCC3=C)O)C.O

InChI

InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)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)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1

synonyms
  • Calcifediol
  • Calcifediol monohydrate
  • 63283-36-3
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Properties
Property Value
MW 418.7 g/mol
HBD 3
HBA 3
Rotatable Bond Count 6
Exact Mass 418.34469533 g/mol
Monoisotopic Mass 418.34469533 g/mol
Heavy Atom Count 30
Isotope Atom Count 0
Atom Stereo Count 5
Covalent Unit Count 2
Complexity 655
xlogp None
Topological Polar Surface Area 41.5