Structure Database (LMSD)

Common Name
Erythromycin estolate
Systematic Name
Synonyms
LM ID
LMPK04000015
Formula
C52H97NO18S
Exact Mass
Calculate m/z
1055.642641
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

String Representations

InChiKey (Click to copy)
AWMFUEJKWXESNL-JZBHMOKNSA-N
InChi (Click to copy)
InChI=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/h20-27,29,31-35,37,44-45,47-48H,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 (Click to copy)
[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

Other Databases

KEGG ID
C08031
CHEBI ID
4846
PubChem CID
441371

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 789.62
Topological Polar Surface Area 206.19
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 15
logP 6.76
Molar Refractivity 207.59

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Created at
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Updated at
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