Structure Database (LMSD)
Common Name
7alpha,26-dihydroxy-5beta-cholestan-3-one
Systematic Name
7α,26-dihydroxy-5β-cholestan-3-one
Synonyms
- 5beta-cholestan-7alpha,26-diol-3-one
LM ID
LMST04030156
Formula
Exact Mass
Calculate m/z
418.344695
Sum Composition
Status
Active
3D model of 7alpha,26-dihydroxy-5beta-cholestan-3-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HXGWUGDCIVSGLK-QOXJXTBWSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-19,21-25,28,30H,5-16H2,1-4H3/t17?,18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C)CC[C@@]3([H])[C@@]([H])([C@H](O)C[C@]4([H])CC(=O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CCCC(CO)C
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
449.95
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.19
Molar Refractivity
121.88
Admin
Created at
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Updated at
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