Structure database (LMSD)

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LM IDLMST01030120
Common Name6-deoxoteasterone
Systematic Name5α-campestan-3β,22R,23R-triol
Synonyms-
Exact Mass
434.3760 (neutral)    Calculate m/z:
FormulaC28H50O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID11144580
CHEBI ID20716
InChIKeyWPHVOXMMNSLJSF-GUOPQYDVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1
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SMILES
[C@]12(CC[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@H](O)[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
469.89Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.52Molar
Refractivity
127.94