Structure database (LMSD)

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LM IDLMPK04000013
Common NameAzithromycin (W)
Systematic Name-
Synonyms-
Exact Mass
748.5085 (neutral)    Calculate m/z:
FormulaC38H72N2O12
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID55185
KEGG IDC06838
HMDB IDHMDB01916
InChIKeyMQTOSJVFKKJCRP-OHJWJPDZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
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SMILES
[C@@H]1([C@@](O)(C)C[C@@H](C)CN(C)[C@H](C)[C@H]([C@@](O)(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H]([C@H](O)[C@](C)(OC)C2)C)C1C)O)O[C@@H]1O[C@@H](C[C@H](N(C)C)[C@H]1O)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
753.72Topological Polar
Surface Area
186.29Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
14
 logP6.48Molar
Refractivity
202.35