Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104530002
Common Name(-)-Reiswigin A
Systematic Name(-)-3-sphenoloben-5,16-dione
Synonyms-
Exact Mass
304.2402 (neutral)    Calculate m/z:
FormulaC20H32O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Sphenolobane diterpenoids [PR010453]
PubChem CID42608269
InChIKeyHMQKHBRCNQTKFX-NHAYFPRASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O2/c1-13(2)6-9-18(21)15(4)16-10-11-20(5)17(16)8-7-14(3)12-19(20)2
2/h12-13,15-17H,6-11H2,1-5H3/t15-,16+,17+,20-/m1/s1
SMILES[C@@]12([H])CCC(C)=CC(=O)[C@]1(C)CC[C@H]2[C@@H](C)C(=O)CCC(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings2Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
339.50Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP4.97Molar
Refractivity
90.56