Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010142
Common Name-
Systematic NameLanost-9(11)-3β-ol
Synonyms-
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 30:2;O
PubChem CID42608389
InChIKeyMLVSYGCURCOSKP-GEYMARGWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21?,22-,24?,25?,26+,28-,29-,30+/m1/s1
Click to highlight InChI
SMILES
C1C[C@]2(C)C3=CC[C@@]4([C@H](CC[C@@]4(C)C3CCC2C(C)(C)[C@H]1O)C(C)CC/C=C(\C)/C)C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
481.63Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.62Molar
Refractivity
133.32