Structure database (LMSD)

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LM IDLMST01030145
Common Name-
Systematic Name23,24-Dimethylcholest-22-en-3β-ol
Synonyms-
Exact Mass
414.3862 (neutral)    Calculate m/z:
FormulaC29H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 29:1;O
PubChem CID42608408
CHEBI ID172996
InChIKeyNWPUQBNUEHLQTQ-BVETUUEMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H50O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h16,18,20-27,30H,8-15,17H2,1-7H3/b19-16+/t20?,21?,22?,23-,24?,25+,26?,27?,28-,29+/m0/s1
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SMILES
C1C[C@@]2(C3CC[C@]4(C(C3CCC2C[C@H]1O)CC[C@@H]4C(C)/C=C(\C)/C(C)C(C)C)C)C
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StatusActive
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesNetherlands Institute for Sea Research (NIOZ) MBT database
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
466.97Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.17Molar
Refractivity
128.66