Structure Database (LMSD)

Common Name
5alpha-cholestanone
Systematic Name
5α-cholestan-3-one
Synonyms
  • 5alpha-Cholestan-3-one
  • 5alpha-cholestan-3-one
LM ID
LMST01010174
Status
Active
Exact Mass
Calculate m/z
386.354865
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)
PESKGJQREUXSRR-UXIWKSIVSA-N
InChi (Click to copy)
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1CC(=O)C[C@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCCC(C)C)CC[C@]13[H]

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 432.37
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.68
Molar Refractivity 118.08

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Created at
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Updated at
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