ERYTHROMYCIN, 9-OXIME

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 10W452CMTZ
EPA CompTox DTXSID201010228

Structure

InChI Key KYTWXIARANQMCA-ZTILBQITSA-N
Smiles CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O
InChI
InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H68N2O13
Molecular Weight 748.47
AlogP 2.05
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 209.43
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 13127-18-9
NORMAN SUSDAT
FDA SRS 10W452CMTZ
PubChem 6537896
ChemSpider 5020825.0
CONTENTS