Structure database (LMSD)

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LM IDLMST01030125
Common Name3-Dehydro-6-deoxoteasterone
Systematic Name3-oxo-5α-campestan-22R,23R-diol
Synonyms6-deoxo-3-dehydroteasterone; 22R,23R-dihydroxy-5a-campestan-3-one
Exact Mass
432.3603 (neutral)    Calculate m/z:
FormulaC28H48O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID16061345
CHEBI ID20710
InChIKeyURNVSZVQLKHKDE-WAFXAADMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H48O3/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/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1
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SMILES
[C@]12(CC[C@@]3([H])CC(=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
467.25Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.44Molar
Refractivity
126.43