Structure database (LMSD)

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LM IDLMPK04000023
Common NameAvermectin A2a (W)
Systematic Name-
Synonyms-
Exact Mass
904.5184 (neutral)    Calculate m/z:
FormulaC49H76O15
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID11953987
KEGG IDC11976
InChIKeyJVGWUGTWQIAGHJ-DFAYUBCLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-
27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)1
4-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,
29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25?,26-,29-,30
-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+/m0/s1
SMILES[C@@H]1([C@H](O)[C@H](C[C@H](O[C@@H]2[C@@H](OC)C[C@H](O[C@H]3[C@H](C=CC=C4CO[C@]
5([H])[C@H](OC)C(C)=C[C@H]([C@]45O)C(O[C@H]4C[C@H](O[C@]5(O[C@@H]([C@H]([C@H](C5
)O)C)C(CC)C)C4)CC=C3C)=O)C)O[C@H]2C)O1)OC)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms64Rings7Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
888.39Topological Polar
Surface Area
191.71Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
15
 logP10.38Molar
Refractivity
242.77