Structure Database (LMSD)
Systematic Name
5β-Cholane-3α,7α,23,24-tetrol
Synonyms
LM ID
LMST04010303
Formula
Exact Mass
Calculate m/z
394.30831
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)
KIBSVJDSQSAPPG-NJFYBWPLSA-N
InChi (Click to copy)
InChI=1S/C24H42O4/c1-14(10-17(27)13-25)18-4-5-19-22-20(7-9-24(18,19)3)23(2)8-6-16(26)11-15(23)12-21(22)28/h14-22,25-28H,4-13H2,1-3H3/t14-,15+,16-,17?,18-,19+,20+,21-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(O)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
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
409.48
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
4.50
Molar Refractivity
111.51
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Created at
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Updated at
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