2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, MONOHYDROCHLORIDE, [4S-(4?,4A?,5?,5A?,6?,12A?)]-

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

Structure

InChI Key VXVNYCRICCVPTD-MULYGRJNSA-N
Smiles [Cl-].C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]([NH+](C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14;O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14;O.[Cl-].[Cl-].CCO.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14.C[C@@H]5[C@H]6[C@H](O)[C@H]7[C@H](N(C)C)C(=O)C(=C(N)O)/C(=O)[C@@]7(O)C(=O)C6=C(O)c8c(O)cccc58.[H+].[H+];O.Cl.Cl.CCO.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O;[H][C@]1(C)C2=C(C(O)=CC=C2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])[C@@]([H])(O)[C@]12[H];C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O;O.O.[Cl-].C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14.[H+];C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(/N)O)C(=O)[C@@]3(O)C(=O)C2=C(O)c2c(O)cccc12
InChI
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31)/t7-,10+,12?,13?,14+,15-,17-,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N2O8
Molecular Weight 444.15
AlogP -0.55
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
NORMAN SUSDAT
PubChem 54416523
ChemSpider 34961747.0
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