Structure database (LMSD)

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LM IDLMPK04000033
Common NameL-Oleandrosyl-oleandolide
Systematic Name-
Synonyms-
Exact Mass
530.3091 (neutral)    Calculate m/z:
FormulaC27H46O10
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID443566
KEGG IDC11992
CHEBI ID29613
InChIKeyWBLQSDZLJBWRPL-WQMXQYMNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1
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SMILES
[C@@]12(C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@H](OC)C3)C)[C@H](C)[C@@H](O)[C@@H](C)C1)OC2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
521.20Topological Polar
Surface Area
148.42Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP4.32Molar
Refractivity
137.42