Structure Database (LMSD)
Common Name
3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al
Systematic Name
3α,7α,24-trihydroxy-5β-cholestan-26-al
Synonyms
- 3alpha,7alpha,24-trihydroxy-5beta-cholestan-27-al
LM ID
LMST04030154
Formula
Exact Mass
Calculate m/z
434.33961
Sum Composition
Status
Curated
3D model of 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al
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)
GDUNLMLXJUYQIN-ZUMVMERMSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@@]2([H])C[C@@H](O)[C@]3([H])[C@@](CC[C@@]4([C@@]([H])([C@@H](CCC(O)C(C)C=O)C)CC[C@@]34[H])C)([H])[C@@]12C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
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
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Updated at
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