Structure database (LMSD)

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LM IDLMPK04000030
Common Name8,8a-Deoxyoleandolide
Systematic Name-
Synonyms-
Exact Mass
372.2512 (neutral)    Calculate m/z:
FormulaC20H36O6
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID193898
KEGG IDC11989
InChIKeyOLPAVFVRSHWADO-KYEFFAPUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(
4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m
1/s1
SMILES[C@H]1(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)
[C@@H](O)[C@@H](C)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
389.66Topological Polar
Surface Area
106.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP2.94Molar
Refractivity
100.23