ISDA: 6H8B

Structural Complex

Chemical ID: JID

IUPAC Name: polyoxomolybdate cluster Mo11

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: H3 Mo11 O29

Molecular weight: 1522.346

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/11Mo.17H2O.12O/h;;;;;;;;;;;171H2;;;;;;;;;;;;/q5+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-17
InChIKey	InChI	1.06	FJRLUCFNPRJGEM-UHFFFAOYSA-A
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O[Mo][O]12[Mo]3O[Mo]14O[Mo]5O[Mo]6(O3)O[Mo]7O[Mo]8(O5)O[Mo](O4)[O]8([Mo]O)[Mo]2[O]67[Mo]O
SMILES	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O[Mo][O]12[Mo]3O[Mo]14O[Mo]5O[Mo]6(O3)O[Mo]7O[Mo]8(O5)O[Mo](O4)[O]8([Mo]O)[Mo]2[O]67[Mo]O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	O[Mo]O12[Mo]3(O4([Mo]56(O[Mo]17(O5[Mo]8(O9[Mo]2(O7)(O[Mo]91(O3([Mo]2(O1)(O8[Mo]4(O6)(O2)([O])[O])([O])[O])[Mo]O)([O])[O])([O])[O])[O])([O])[O])([O])[O])[Mo]O)[O]
SMILES	OpenEye OEToolkits	3.1.0.0	O[Mo]O12[Mo]3(O4([Mo]56(O[Mo]17(O5[Mo]8(O9[Mo]2(O7)(O[Mo]91(O3([Mo]2(O1)(O8[Mo]4(O6)(O2)([O])[O])([O])[O])[Mo]O)([O])[O])([O])[O])[O])([O])[O])([O])[O])[Mo]O)[O]