Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104420001
Common NameNovaxenicins A
Systematic Name-
Synonyms-
Exact Mass
348.1937 (neutral)    Calculate m/z:
FormulaC20H28O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Xenicane and xeniaphyllane diterpenoids [PR010442]
PubChem CID42608256
InChIKeyPVAIAJLEMKCLCA-VQWSFFERSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-
18(12)22-9-13(10)11/h8,11,13-18,21H,1,5-7,9H2,2-4H3/t11-,13+,14-,15+,16-,17-,18+
,20+/m1/s1
SMILES[C@@]12([H])C3=C[C@@]([H])([C@]4([H])C(C)(C)O4)O[C@]3([H])OC[C@@]1([H])C(=C)C[C@
H]1O[C@H]1[C@](O)(C)CC2
StatusActive
ReferencesNat. Prod. Rep., 2007, 24, 1332-1341.
Calculated physicochemical properties (?):
 Heavy Atoms25Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
331.43Topological Polar
Surface Area
67.89Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.63Molar
Refractivity
94.98