Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK04000031
Common NameOleandolide
Systematic Name-
Synonyms-
Exact Mass
386.2305 (neutral)    Calculate m/z:
FormulaC20H34O7
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID443564
KEGG IDC11990
InChIKeyPFDLUBNRHMFBGI-HRVFELILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(
23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+
/m0/s1
SMILES[C@@]12(CO1)C[C@H](C)[C@H](O)[C@@H](C)[C@@H]([C@@H](C)C(O[C@H](C)[C@H](C)[C@H](O
)[C@@H](C)C2=O)=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
386.09Topological Polar
Surface Area
118.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP2.64Molar
Refractivity
100.75