Structure Database (LMSD)
Systematic Name
3α,7α,12α-Trihydroxy-5β-cholestan-23-one
Synonyms
LM ID
LMST04030094
Formula
Exact Mass
Calculate m/z
434.33961
Sum Composition
Status
Curated
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)
DEBSZCRVYDZETE-UVDIOJNKSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-18,20-25,28,30-31H,6-14H2,1-5H3/t16-,17+,18-,20-,21+,22+,23-,24+,25+,26+,27-/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)CC(=O)CC(C)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
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
458.74
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.45
Molar Refractivity
123.78
Admin
Created at
-
Updated at
-