Structure database (LMSD)

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LM IDLMST04070027
Common Name-
Systematic Name26,27-dinor-3α,6α,12α-trihydroxy-5β-cholestan-24-one
Synonyms-
Exact Mass
406.3083 (neutral)    Calculate m/z:
FormulaC25H42O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC25 bile acids, alcohols, and derivatives [ST0407]
PubChem CID9547707
InChIKeyXZKHOQXQDMYABL-BCWNTCASSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H42O4/c1-14(5-6-15(2)26)18-7-8-19-23-20(13-22(29)25(18,19)4)24(3)10-9-17(27)11-16(24)12-21(23)28/h14,16-23,27-29H,5-13H2,1-4H3/t14-,16+,17-,18-,19+,20+,21-,22+,23+,24+,25-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=O)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
424.14Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.81Molar
Refractivity
114.62