Compound Summary for: CID 5353856

Molecular Formula: C22H24N2O9   Molecular Weight: 460.43396   InChIKey: FYDOORKXBWEKQM-JAIQZWGSSA-N
Compound Information
CID 5353856
Create Date: 2005-03-25
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 460.43396 [g/mol]
Molecular FormulaC22H24N2O9
XLogP3-0.9
H-Bond Donor7
H-Bond Acceptor11
Rotatable Bond Count1
Exact Mass460.14818
MonoIsotopic Mass460.14818
Topological Polar Surface Area202
Heavy Atom Count33
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name(2Z)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
InChIInChI=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/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-
InChIKeyFYDOORKXBWEKQM-JAIQZWGSSA-N
Canonical SMILESCC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O
Isomeric SMILESCC1(C2C(C3C(C(=O)/C(=C(\N)/O)/C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O
Old Version Substance Information