Structure database (LMSD)

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LM IDLMST04030118
Common Name-
Systematic Name5β-Cholestane-3α,24,25-triol
Synonyms-
Exact Mass
420.3603 (neutral)    Calculate m/z:
FormulaC27H48O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:0;O3
LIPIDBANK IDBBA0444
PubChem CID5284275
InChIKeyDEZLYZBLMUAYLV-AYFKJPLJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)C(O)(C)C)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
452.59Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.41Molar
Refractivity
123.46