Structure Database (LMSD)

Common Name
(25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
Systematic Name
(25S)-5β-cholestane-3α,7α,12α,26-tetrol
Synonyms
LM ID
LMST04030159
Formula
C27H48O4
Exact Mass
Calculate m/z
436.35526
Sum Composition
ST 27:0;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
XJZGNVBLVFOSKJ-SFQJQOGLSA-N
InChi (Click to copy)
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)CC[C@]2(C)[C@]3(C[C@H](O)[C@@]4([C@](CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]12[H])([C@H](C)CCC[C@H](C)CO)[H])C)[H]

Other Databases

CHEBI ID
48938
PubChem CID
24771794

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 461.38
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.53
Molar Refractivity 125.29

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Created at
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Updated at
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