Structure database (LMSD)

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LM IDLMST03020033
Common Name25,26-epoxy-1α-hydroxy-23,23,24,24-tetradehydro-19-norvitamin D3 / 25,26-epoxy-
1α-hydroxy-23,23,24,24-tetradehydro-19-norcholecalciferol
Systematic Name(7E)-(1R,3R)-25,26-epoxy-19-nor-9,10-seco-5,7-cholestadien-23-yne-1,3-diol
Synonyms-
Exact Mass
398.2821 (neutral)    Calculate m/z:
FormulaC26H38O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0035
PubChem CID9547293
InChIKeyQUNNEIWKZGVMFC-QXQQXREPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H38O3/c1-18(6-4-12-25(2)17-29-25)23-10-11-24-20(7-5-13-26(23,24)3)9-8-19-14-21(27)16-22(28)15-19/h8-9,18,21-24,27-28H,5-7,10-11,13-17H2,1-3H3/b20-9+/t18-,21-,22-,23-,24+,25?,26-/m1/s1
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SMILES
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC#CC4(OC4)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
424.73Topological Polar
Surface Area
52.99Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.92Molar
Refractivity
118.14