Structure Database (LMSD)

Systematic Name
5β-cholestane
Synonyms
LM ID
LMST01010085
Status
Active
Exact Mass
Calculate m/z
372.3756
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XIIAYQZJNBULGD-CJPSHIORSA-N
InChi (Click to copy)
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])CCC1

References

Other Databases

CHEBI ID
LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 426.22
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 8.50
Molar Refractivity 117.69

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Created at
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Updated at
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