Structure database (LMSD)

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LM IDLMST01010255
Common Name-
Systematic Name5,6α-epoxy-cholest-8(14)-en-3β,7α-diol
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 CID15249369
InChIKeyQGPRPAGWTZZDBC-LCKJKBBVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-19,21,23-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,21+,23+,24+,25-,26-,27+/m1/s1
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SMILES
C1[C@@]2(C)[C@]3(O[C@H]3[C@@H](O)C3[C@]2([H])CC[C@@]2(C)C=3CC[C@]2([H])[C@@]([H])(CCCC(C)C)C)C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
437.59Topological Polar
Surface Area
52.99Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.78Molar
Refractivity
122.06