Structure database (LMSD)

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LM IDLMPK04000015
Common NameErythromycin estolate
Systematic Name-
Synonyms-
Exact Mass
1055.6426 (neutral)    Calculate m/z:
FormulaC52H97NO18S
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID441371
KEGG IDC08031
CHEBI ID45599
InChIKeyAWMFUEJKWXESNL-JZBHMOKNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47
)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54
-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2
0-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22
+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1
SMILES[C@@H]1(OC(=O)CC)[C@@H](N(C)C)C[C@@H](C)O[C@H]1O[C@H]1[C@@](O)(C)C[C@@H](C)C(=O)
[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)[C@@H]1C)O.C(COS(=O)(=O)O)CCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings3Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
789.62Topological Polar
Surface Area
206.19Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
15
 logP6.76Molar
Refractivity
207.59