Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030024
Common Name-
Systematic Name5β-Cholestane-3α,7α,25,26-tetrol
Synonyms-
Exact Mass
436.3553 (neutral)    Calculate m/z:
FormulaC27H48O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0332
PubChem CID5284200
InChIKeyQGFLDSRGMOKMKF-XSQSGALCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26
(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3/t17-,18+,19-,20-,2
1+,22+,23-,24+,25?,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)CO)CC[C@@]4([H])
[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
461.38Topological Polar
Surface Area
80.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP5.67Molar
Refractivity
125.36