2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,6,10,12,12A-HEXAHYDROXY-6-METHYL-1,11-DIOXO-, CALCIUM SALT, [4S-(4A,4AA,5A,5AA,6ß,12AA)]-

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

Structure

InChI Key TUEWQXNXQFRUTK-FYOUZUGOSA-N
Smiles [Ca++].CN(C)[C@H]1[C@@H]2[C@@H](O)C3[C-](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)[C-](C(N)=O)C1=O
InChI
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)/t10?,11?,12?,13-,14+,17+,21-,22+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N2O9
Molecular Weight 460.15
AlogP -1.45
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 196.52
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 15251-48-6
NORMAN SUSDAT
CONTENTS