ERYTHROMYCIN B

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AN686JJ1YI
EPA CompTox DTXSID501023765

Structure

InChI Key IDRYSCOQVVUBIJ-PPGFLMPOSA-N
Smiles CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C
InChI
InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H67N1O12
Molecular Weight 717.47
AlogP 2.67
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 173.68
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 527-75-3
NORMAN SUSDAT
FDA SRS AN686JJ1YI
PubChem 9918244
ChemSpider 16736538.0
CONTENTS