Structure database (LMSD)

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LM IDLMST04030163
Common Nameparicalcitol (W)
Systematic Name(1R,3R,7E)-17β-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-
secoestra-5,7-diene-1,3-diol
Synonyms19-Nor-1α,25-dihydroxyvitamin D2; Paricalcitol
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:2;O3
PubChem CID5281104
KEGG IDC08127
HMDB IDHMDB0015046
CHEBI ID7931
CAYMAN ID17716
InChIKeyBPKAHTKRCLCHEA-UBFJEZKGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1
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SMILES
C1CC/C(=C\C=C2\C[C@H](C[C@H](O)C\2)O)/[C@]2([H])CC[C@]([H])([C@@H](/C=C/[C@H](C)C(O)(C)C)C)[C@]21C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
457.03Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.42Molar
Refractivity
125.50