Structure database (LMSD)

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LM IDLMST01010143
Common Name-
Systematic Name4,14-Dimethylcholest-8,24-dien-3β-ol
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 29:2;O
PubChem CID42608390
InChIKeyKLZWTHGLLDRKHD-PJWAZMQOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20?,21?,22?,23?,26-,27-,28+,29?/m0/s1
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SMILES
C1C[C@@]2(C3CC[C@@]4(C(CCC4(C)C=3CCC2C(C)[C@H]1O)C(C)CC/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
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.38Molar
Refractivity
128.77