Structure database (LMSD)

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LM IDLMST03020030
Common Name1α,25-dihydroxy-24-nor-22-oxavitamin D3 / 1α,25-dihydroxy-24-nor-22-
oxacholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-24-nor-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms-
Exact Mass
404.2927 (neutral)    Calculate m/z:
FormulaC25H40O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0031
PubChem CID9547290
InChIKeyUMRLCGLUMINBCT-NPNXQCSOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H40O4/c1-16-19(13-20(26)14-23(16)27)9-8-18-7-6-12-25(5)21(10-11-22(18)25)17(2)29-15-24(3,4)28/h8-9,17,20-23,26-28H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,25+/m0/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
431.22Topological Polar
Surface Area
69.92Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.73Molar
Refractivity
118.98