Structure database (LMSD)

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LM IDLMST01060004
Common Name-
Systematic Name4α-Methyl-23-methylene-cholest-5-en-3β-ol
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 29:2;O
PubChem CID42608419
InChIKeyYYQWMFCHVURGJF-ZSUMPIRUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-18(2)16-19(3)17-20(4)23-10-11-25-22-8-9-24-21(5)27(30)13-15-29(24,7)26(22)12-14-28(23,25)6/h9,18,20-23,25-27,30H,3,8,10-17H2,1-2,4-7H3/t20?,21-,22?,23+,25?,26?,27-,28+,29-/m0/s1
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SMILES
C1C[C@@]2(C3CC[C@@]4([C@@H](C(C)CC(=C)CC(C)C)CCC4C3CC=C2[C@H](C)[C@H]1O)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