Structure database (LMSD)

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LM IDLMST01030124
Common Name6-Deoxocathasterone
Systematic Namecampestan-3β,22S-diol
Synonyms-
Exact Mass
418.3811 (neutral)    Calculate m/z:
FormulaC28H50O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID16061344
CHEBI ID20714
InChIKeyZHZKWZJLUNXOSN-YUZBOUAZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
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SMILES
[C@]12(CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)C[C@@H](C)C(C)C)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
461.10Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.26Molar
Refractivity
126.04