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
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
Main
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]
References
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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