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
Curated
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
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
Other Databases
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
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Created at
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Updated at
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