Structure database (LMSD)

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LM IDLMST01110009
Common NameHebesterol
Systematic Name(25S)-23R-ethyl-24S,26-cyclo-cholest-5-en-3β-ol
Synonyms(23R,24S,25S)-23-ethyl-24,26-cyclo-cholest-5-en-3β-ol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCalysterols and cyclopropyl sidechain derivatives [ST0111]
PubChem CID13847203
InChIKeyAAJHVCTWRPOTGA-SIGAZLDMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-6-20(24-16-18(24)2)15-19(3)25-9-10-26-23-8-7-21-17-22(30)11-13-28(21,4)27(23)12-14-29(25,26)5/h7,18-20,22-27,30H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23-,24-,25+,26-,27-,28-,29+/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@@H](CC)[C@H]5C[C@@H]5C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
454.61Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.92Molar
Refractivity
126.54