Structure Database (LMSD)
Systematic Name
(25S)-3-oxo-cholest-1,4-dien-26-oic acid
Synonyms
LM ID
LMST04030213
Formula
Exact Mass
Calculate m/z
426.313395
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
References
String Representations
InChiKey (Click to copy)
RFEZENMTQWRBKP-OQXXJURASA-N
InChi (Click to copy)
InChI=1S/C28H42O3/c1-17(7-6-8-18(2)26(30)31)23-11-12-24-22-10-9-20-16-21(29)13-14-27(20,4)25(22)15-19(3)28(23,24)5/h13-14,16-19,22-25H,6-12,15H2,1-5H3,(H,30,31)/t17-,18+,19-,22+,23-,24+,25+,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](C)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@H](C)C(O)=O)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
459.33
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.68
Molar Refractivity
124.47
Admin
Created at
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Updated at
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