Structure database (LMSD)

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LM IDLMST03020048
Common Name1α,25-dihydroxy-21-norvitamin D3 / 1α,25-dihydroxy-21-norcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-21-nor-9,10-seco-5,7,10(19)-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 IDVVD0050
PubChem CID9547307
InChIKeyAUXHOSNBFNGFED-BQXVGYHGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23
(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,5-9,12-17H2,2-4H3/b19-10+,20-11-
/t21-,22+,23-,24-,26+/m0/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](CCCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[
C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
439.73Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.32Molar
Refractivity
121.03