Structure database (LMSD)

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LM IDLMPK04000014
Common NameClarithromycin (W)
Systematic Name-
Synonyms-
Exact Mass
747.4769 (neutral)    Calculate m/z:
FormulaC38H69NO13
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID84029
KEGG IDC06912
HMDB IDHMDB0015342
CAYMAN ID19455
InChIKeyAGOYDEPGAOXOCK-KCBOHYOISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-
35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)
32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,2
4+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
SMILES[C@@H]1(O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@@H](C)[C@@H]([C@@H](C)C(=O)O[C
@@H]([C@](O)(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]1(C)OC)CC)O[C@@H]1O[C@H]([C@H
](O)[C@](C)(OC)C1)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings3Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
748.87Topological Polar
Surface Area
189.12Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
14
 logP6.45Molar
Refractivity
198.22