Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010330
Common Name-
Systematic Name14α-methyl-5α-cholest-9(11)-en-3β-ol
Synonyms-
Exact Mass
400.3705 (neutral)    Calculate m/z:
FormulaC28H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 28:1;O
PubChem CID52931340
InChIKeyZQWIMCCBIVTVLN-UKGPDSGGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h14,19-23,25,29H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,25?,26+,27-,28+/m1/s1
Click to highlight InChI
SMILES
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4(C)C3CC[C@@]2([H])C[C@@H](O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
449.67Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.07Molar
Refractivity
124.18