Structure database (LMSD)

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LM IDLMST01010335
Common Name-
Systematic Name5α-cholestan-3α,12α,16α-triol
Synonyms-
Exact Mass
420.3603 (neutral)    Calculate m/z:
FormulaC27H48O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:0;O3
PubChem CID25195167
InChIKeyUYOSSIFSBNNKRC-XJZYBRFWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/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)CCCC(C)C)[C@H](O)C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@H](O)C1
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StatusActive
ReferencesMarine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
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
 logP6.27Molar
Refractivity
123.39