Structure Database (LMSD)

H HO H H OH OH H H H
Common Name
6-deoxoteasterone
Systematic Name
5α-campestan-3β,22R,23R-triol
Synonyms
LM ID
LMST01030120
Formula
C28H50O3
Exact Mass
Calculate m/z
434.375995
Sum Composition
ST 28:0;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)
WPHVOXMMNSLJSF-GUOPQYDVSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[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]

References

Other Databases

CHEBI ID
20716
PubChem CID
11144580

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 469.89
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.52
Molar Refractivity 127.94

Admin

Created at
-
Updated at
-