Structure Database (LMSD)
Systematic Name
3α,7α,12α-Trihydroxy-24-nor-5β-cholan-23-al
Synonyms
LM ID
LMST04060002
Formula
Exact Mass
Calculate m/z
378.27701
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)
SKDHOFYKSFRFMA-ZTSBSJDLSA-N
InChi (Click to copy)
InChI=1S/C23H38O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h9,13-21,25-27H,4-8,10-12H2,1-3H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/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([H])=O)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
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
389.54
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.03
Molar Refractivity
105.38
Admin
Created at
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Updated at
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