Structure database (LMSD)

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LM IDLMST04030025
Common Name-
Systematic Name5β-Cholestane-3α,7α,26,27-tetrol
Synonyms-
Exact Mass
436.3553 (neutral)    Calculate m/z:
FormulaC27H48O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0333
PubChem CID147106
InChIKeyKWZLHGRUZVXWLT-CFHOJGGSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O4/c1-17(5-4-6-18(15-28)16-29)21-7-8-22-25-23(10-12-27(21,22)3)26(2)11-9-20(30)13-19(26)14-24(25)31/h17-25,28-31H,4-16H2,1-3H3/t17-,19+,20-,21-,22+,23+,24-,25+,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)CCCC(CO)CO)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 Atoms31Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
461.38Topological Polar
Surface Area
80.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP5.53Molar
Refractivity
125.29