Structure database (LMSD)

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LM IDLMPK04000020
Common NameAvermectin B1b (W)
Systematic Name-
Synonyms-
Exact Mass
858.4766 (neutral)    Calculate m/z:
FormulaC47H70O14
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID6858005
KEGG IDC11967
CAYMAN ID17453
InChIKeyZFUKERYTFURFGA-PVVXTEPVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)4
2(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36
(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-
30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,
33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
SMILES[C@@]12(C=C[C@@H]([C@H](O1)C(C)C)C)O[C@H]1C[C@@H](C2)OC([C@@H]2C=C([C@H]([C@@]3(
[C@]2(C(=CC=C[C@@H]([C@@H](C(C)=CC1)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C
@H](O)[C@@H](OC)C2)[C@@H](OC)C1)C)CO3)O)[H])O)C)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings7Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
842.36Topological Polar
Surface Area
182.48Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
14
 logP9.85Molar
Refractivity
231.37