Structure database (LMSD)

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LM IDLMPK04000007
Common NameOleandomycin (W)
Systematic Name-
Synonyms-
Exact Mass
687.4194 (neutral)    Calculate m/z:
FormulaC35H61NO12
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID72493
KEGG IDC01946
CHEBI ID16869
CAYMAN ID16552
InChIKeyRZPAKFUAFGMUPI-QESOVKLGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(
6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(
2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-
,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1
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]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C
)[C@@H](C)C1)OC2
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
675.82Topological Polar
Surface Area
172.19Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
13
 logP5.92Molar
Refractivity
180.77