Structure Database (LMSD)
Systematic Name
3α,12α,25-Trihydroxy-5β-cholestan-7-one
Synonyms
LM ID
LMST04030029
Formula
Exact Mass
Calculate m/z
434.33961
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)
CEGKKENOGCRSLA-CPOXXCQMSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,23+,24+,26+,27-/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)CCCC(O)(C)C)CC[C@@]4([H])[C@]3([H])C(=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
5
Van der Waals Molecular Volume
458.74
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.59
Molar Refractivity
123.85
Admin
Created at
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Updated at
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