Structure Database (LMSD)
Systematic Name
5β-Cholestane-3α,7α,25,26-tetrol
Synonyms
LM ID
LMST04030024
Formula
Exact Mass
Calculate m/z
436.35526
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)
QGFLDSRGMOKMKF-XSQSGALCSA-N
InChi (Click to copy)
InChI=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-,21+,22+,23-,24+,25?,26+,27-/m1/s1
SMILES (Click to copy)
C1[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
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
461.38
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.67
Molar Refractivity
125.36
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Created at
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Updated at
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