Structure database (LMSD)

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LM IDLMST01010384
Common Name5α,6α-24S,25-diepoxy-cholesterol
Systematic Name5α,6α-24S,25-diepoxy-cholestan-3β-ol
Synonyms24,25-5,6 diepoxycholesterol
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O3
PubChem CID10525982
KEGG IDC15633
CHEBI ID79996
InChIKeyIUSLCYDEWITGFD-AISCQZDLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1
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SMILES
[C@]12(C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H]3O[C@@]3(C)C)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings6Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
427.87Topological Polar
Surface Area
45.29Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.16Molar
Refractivity
120.63