Structure Database (LMSD)
Systematic Name
26,27-dinor-3α,6α,12α-trihydroxy-5β-cholestan-24-one
Synonyms
LM ID
LMST04070027
Formula
Exact Mass
Calculate m/z
406.30831
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XZKHOQXQDMYABL-BCWNTCASSA-N
InChi (Click to copy)
InChI=1S/C25H42O4/c1-14(5-6-15(2)26)18-7-8-19-23-20(13-22(29)25(18,19)4)24(3)10-9-17(27)11-16(24)12-21(23)28/h14,16-23,27-29H,5-13H2,1-4H3/t14-,16+,17-,18-,19+,20+,21-,22+,23+,24+,25-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=O)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
424.14
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.81
Molar Refractivity
114.62
Admin
Created at
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Updated at
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