Compound Summary for: CID 54733716

Molecular Formula: C22H23CaN2O9+   Molecular Weight: 499.50402   InChIKey: VNXGBFNHSOJJDT-IFLJXUKPSA-M
Compound Information
CID 54733716
Create Date: 2011-12-27
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 499.50402 [g/mol]
Molecular FormulaC22H23CaN2O9+
H-Bond Donor6
H-Bond Acceptor10
Rotatable Bond Count2
Exact Mass499.102946
MonoIsotopic Mass499.102946
Topological Polar Surface Area205
Heavy Atom Count34
Formal Charge1
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namecalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
InChIInChI=1S/C22H24N2O9.Ca/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;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/q;+2/p-1/t12-,13-,14+,17+,21-,22+;/m1./s1
InChIKeyVNXGBFNHSOJJDT-IFLJXUKPSA-M
Canonical SMILESCC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O)O.[Ca+2]
Isomeric SMILESC[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O)O.[Ca+2]
Old Version Substance Information