N,N'-DIMETHYL-N,N'-BIS(TETRACYCLINE)ETHYLENEDIAMINE

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

Structure

InChI Key BZUKDLNEDCDORL-ULRSWZSCSA-N
Smiles C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)NCN(C)CCN(C)CNC(=O)C5=C([C@H]([C@@H]6C[C@H]7C(=C([C@@]6(C5=O)O)O)C(=O)c8c(cccc8O)[C@@]7(C)O)N(C)C)O)O)N(C)C)O)O)O)O
InChI
InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,57-58,61-64,69-72H,15-20H2,1-8H3,(H,51,67)(H,52,68)/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H60N6O16
Molecular Weight 1000.41
AlogP 1.31
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 11.0
Polar Surface Area 348.72
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 15590-00-8
NORMAN SUSDAT
ChemSpider 16736612.0
CONTENTS