Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104240001
Common NameDolabella-3,7,18-triene
Systematic Name-
Synonyms-
Exact Mass
272.2504 (neutral)    Calculate m/z:
FormulaC20H32
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Dolabellane and modified dolabellane diterpenoids [PR010424]
PubChem CID42608236
InChIKeyKZHMFCYCMBPVGZ-XURQOJJZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,
18-19H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11+/t18-,19?,20+/m1/s1
SMILESC1(C)CCC2[C@@H](C(C)=C)CC[C@]2(C)CC=C(C)CCC=1
StatusActive
ReferencesNat. Prod. Rep., 2003, 20, 70-78.
Calculated physicochemical properties (?):
 Heavy Atoms20Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
321.92Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP6.45Molar
Refractivity
89.73