Structure Database (LMSD)

Systematic Name
4α,24-Dimethyl-5α-cholestan-3β-ol
Synonyms
LM ID
LMST01030146
Formula
C29H52O
Exact Mass
Calculate m/z
416.401815
Sum Composition
ST 29:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Reference
Netherlands Institute for Sea Research (NIOZ) MBT database
Comments
Submitted by Henry Boumann, Netherlands

String Representations

InChiKey (Click to copy)
ATSOHKZZFSOWDR-ZIGXBGEJSA-N
InChi (Click to copy)
InChI=1S/C29H52O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-27,30H,8-17H2,1-7H3/t19?,20?,21-,22?,23+,24-,25?,26?,27-,28+,29-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3C(CC[C@@]2([H])[C@H](C)[C@H]1O)C1CC[C@H](C(C)CCC(C)C(C)C)[C@@]1(C)CC3

Other Databases

PubChem CID
42608409

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 469.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.25
Molar Refractivity 128.68

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Created at
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Updated at
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