Structure Database (LMSD)

H O H H OH OH H H H
Common Name
3-Dehydro-6-deoxoteasterone
Systematic Name
3-oxo-5α-campestan-22R,23R-diol
Synonyms
  • 6-deoxo-3-dehydroteasterone
  • 22R,23R-dihydroxy-5a-campestan-3-one
LM ID
LMST01030125
Formula
C28H48O3
Exact Mass
Calculate m/z
432.360345
Sum Composition
ST 28:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
URNVSZVQLKHKDE-WAFXAADMSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[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]

References

Other Databases

CHEBI ID
20710
PubChem CID
16061345

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 467.25
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.44
Molar Refractivity 126.43

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Created at
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Updated at
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