ISDA: 6H8B

Structural Complex

Chemical ID: J7T

IUPAC Name: molybdate cluster

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: Mo9 O31

Molecular weight: 1359.441

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	tris($l^{1}-oxidanyl)-[[1,3,5,5,7,7,9,9,11,11,13,13,13,15,15-pentadecakis($l^{1}-oxidanyl)-2$l^{4},4$l^{3},6,8$l^{3},10,12$l^{3},14$l^{3},16$l^{4},17,18,19,20-dodecaoxa-1$l^{6},3$l^{6},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{6},15$l^{6}-octamolybdatridecacyclo[7.7.1.1^{3,15}.1^{5,15}.1^{11,13}.0^{1,12}.0^{1,14}.0^{2,9}.0^{2,11}.0^{3,8}.0^{3,16}.0^{4,7}.0^{5,16}]icosan-7-yl]oxy]molybdenum

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/9Mo.18H2O.13O/h;;;;;;;;;181H2;;;;;;;;;;;;;/q2+1;5+2;2+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-18
InChIKey	InChI	1.06	OPVBNKHERKYGEI-UHFFFAOYSA-A
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2(O1)O[Mo]3O[Mo]45O[Mo]67O[Mo]89O[Mo](O8)O[Mo](O6)([O]234)[O]579
SMILES	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2(O1)O[Mo]3O[Mo]45O[Mo]67O[Mo]89O[Mo](O8)O[Mo](O6)([O]234)[O]579
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O51[Mo]2(O8)(O[Mo]5(O2[Mo]11(O63[Mo](O15)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]
SMILES	OpenEye OEToolkits	3.1.0.0	[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O51[Mo]2(O8)(O[Mo]5(O2[Mo]11(O63[Mo](O15)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]