2-NAPHTHACENECARBOXAMIDE, 11A-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,11A,12,12A-DECAHYDRO-3,5,10,12A-TETRAHYDROXY-6-METHYLENE-1,11,12-TRIOXO-, [4S-(4A,4AA,5A,5AA,11Aß,12AA)]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key QJUNNXJCHFRNLS-UMMUNYGMSA-N
Smiles CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)[C@@]3(Cl)C(=O)[C@]2(O)C(=O)C(=C(N)/O)C1=O
InChI
InChI=1S/C22H21ClN2O8/c1-7-8-5-4-6-9(26)10(8)17(29)21(23)12(7)16(28)13-14(25(2)3)15(27)11(19(24)31)18(30)22(13,33)20(21)32/h4-6,11-14,16,26,28,33H,1H2,2-3H3,(H2,24,31)/t11?,12-,13+,14-,16-,21+,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21Cl1N2O8
Molecular Weight 476.1
AlogP -0.28
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 176.29
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 55831-75-9
NORMAN SUSDAT
CONTENTS