EPITETRACYCLINE HYDROCHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII I7C3EDL2YG
EPA CompTox DTXSID80873794

Structure

InChI Key MUHBBHLZPHKTTR-HKJHRRLJSA-N
Smiles [Cl-].CN(C)[C@@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(=C(N)/O)C1=O.[H+];Cl.[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O;[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
InChI
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13?,14?,15+,21+,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N2O8
Molecular Weight 444.15
AlogP -0.42
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 176.29
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 23313-80-6
NORMAN SUSDAT
FDA SRS I7C3EDL2YG
CONTENTS