Structure database (LMSD)

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LM IDLMST01010358
Common NameEnP(5,8)
Systematic Name5α,8α-epidioxy-cholest-6-en-3β-ol
Synonyms-
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 CID11429981
CHEBI ID65851
InChIKeyFOISYVRNZSWLHL-MEKQHADNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h15-16,18-23,28H,6-14,17H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
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SMILES
[C@@]123OO[C@@]4(C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])C=C3
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings6Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
433.79Topological Polar
Surface Area
42.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.31Molar
Refractivity
121.17