Structure Database (LMSD)

Systematic Name
5α-campestan-3-one
Synonyms
  • (24R)-5alpha-ergostan-3-one
LM ID
LMST01030123
Status
Active
Exact Mass
Calculate m/z
400.370515
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)
DDJMOMHMVFXEQF-JBQSTXLYSA-N
InChi (Click to copy)
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)C(C)C)CC[C@@]21[H])[H]

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 449.67
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.92
Molar Refractivity 122.62

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Created at
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Updated at
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