Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010306
Common NameEchissaposterol
Systematic Name27-nor-23,26,26-trimethyl-cholest-5-en-3β-ol
Synonyms-
Exact Mass
414.3862 (neutral)    Calculate m/z:
FormulaC29H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 29:1;O
PubChem CID52931326
CHEBI ID172976
InChIKeyDISDDEOWDPJFQP-JZPCTHSZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H50O/c1-19(2)7-8-20(3)17-21(4)25-11-12-26-24-10-9-22-18-23(30)13-15-28(22,5)27(24)14-16-29(25,26)6/h9,19-21,23-27,30H,7-8,10-18H2,1-6H3/t20?,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Click to highlight InChI
SMILES
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC(C)CCC(C)C)CC[C@@]21[H])[H]
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
466.97Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
128.73