Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0105060003
Common NameHyrtial
Systematic Name12β-hydroxy-25-nor-16-scalaren-24-al
Synonyms-
Exact Mass
358.2872 (neutral)    Calculate m/z:
FormulaC24H38O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC25 isoprenoids (sesterterpenes) [PR0105]
Class Level 4Scalarane sesterterpenoids [PR010506]
PubChem CID42608281
InChIKeyYJHVGMSCPWBUDS-KMZUCNCQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H38O2/c1-21(2)10-6-11-22(3)17(21)9-12-23(4)18-8-7-16(15-25)14-24(18,
5)20(26)13-19(22)23/h7,15,17-20,26H,6,8-14H2,1-5H3/t17?,18?,19?,20-,22+,23+,24-/
m1/s1
SMILESC1C[C@]2(C)C3C[C@@H](O)[C@]4(C)CC(C=O)=CCC4[C@]3(C)CCC2C(C)(C)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
386.62Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.83Molar
Refractivity
106.17