Structure database (LMSD)

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LM IDLMST01030144
Common Name-
Systematic Name23-methyl,24-methylene-cholest-5-en-3β-ol
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 29:2;O
PubChem CID42608407
InChIKeyIVHZYYGBCBDXDY-NZHHLKDSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/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/h8,18-20,23-27,30H,5,9-17H2,1-4,6-7H3/t19?,20?,23-,24?,25+,26?,27?,28-,29+/m0/s1
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SMILES
C1C[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C[C@H]1O)C(C)CC(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 Bonds5
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.09Molar
Refractivity
128.63