Structure database (LMSD)

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LM IDLMST03020047
Common Name1α,25-dihydroxy-19-norprevitamin D3 / 1α,25-dihydroxy-19-norprecholecalciferol
Systematic Name(6Z)-(1S,3R)-19-nor-9,10-seco-5(10),6,8-cholestatriene-1,3,25-triol
Synonyms-
Exact Mass
402.3134 (neutral)    Calculate m/z:
FormulaC26H42O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0049
PubChem CID9547306
InChIKeyPSOPCTKNOIODDD-GTBJOIOPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H42O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h8-10,15,18,21-24,27-29H,5-7,11-14,16-17H2,1-4H3/b10-9-/t18-,21-,22-,23-,24+,26-/m1/s1
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SMILES
C(/C1C[C@@H](O)C[C@H](O)C=1)=C/C1[C@]2([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]2(C)CCC=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
439.73Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.17Molar
Refractivity
120.96