Structure Database (LMSD)

Common Name
7alpha,12alpha,24-trihydroxycholest-4-en-3-one
Systematic Name
7α,12α,24-trihydroxycholest-4-en-3-one
Synonyms
  • 4-cholesten-7alpha,12alpha,24-triol-3-one
LM ID
LMST04030171
Status
Active
Exact Mass
Calculate m/z
432.32396
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)
JZKUXZQOULZTIJ-GZQVFMGISA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C)[C@@H](O)C[C@@]3([H])[C@@]([H])([C@H](O)CC4=CC(=O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CCC(O)C(C)C

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 456.10
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.37
Molar Refractivity 123.76

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Created at
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Updated at
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