Structure database (LMSD)

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LM IDLMST01030132
Common NameCathasterone
Systematic Name6-oxo-campestan-3β,22S-diol
Synonyms-
Exact Mass
432.3603 (neutral)    Calculate m/z:
FormulaC28H48O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID15341086
CHEBI ID23057
InChIKeyJSVPGVHCEQDJCZ-VGEHDTSWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1
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SMILES
[C@]12(CC(=O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)C[C@@H](C)C(C)C)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
467.25Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.44Molar
Refractivity
126.43