Structure Database (LMSD)
Common Name
27-Nor-cholestane-pentol
Systematic Name
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol
Synonyms
LM ID
LMST01010213
Formula
Exact Mass
Calculate m/z
438.334525
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 27-Nor-cholestane-pentol
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)
UBCPEZWGUOSYHO-JAPSQKQGSA-N
InChi (Click to copy)
InChI=1S/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(O)C(O)C)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
452.87
Topological Polar Surface Area
101.15
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
5
logP
4.54
Molar Refractivity
122.65
Admin
Created at
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Updated at
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