14-​HYDROXY-​6-​O-​METHYL-ERYTHROMYCIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50892932

Structure

InChI Key BLPFDXNVUDZBII-KNPZYKNQSA-N
Smiles CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O
InChI
InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H69N1O14
Molecular Weight 763.47
AlogP 1.41
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 203.14
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 110671-78-8
NORMAN SUSDAT
PubChem 84020
ChemSpider 75811.0
CONTENTS