ISDA: 6RKE

Structural Complex

Chemical ID: LJB

IUPAC Name: MO(8)-O(26) Cluster

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: Mo8 O26

Molecular weight: 1183.504

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/8Mo.14H2O.12O/h;;;;;;;;141H2;;;;;;;;;;;;/q2+1;6+2;;;;;;;;;;;;;;;;;;;;;5+1;+2/p-14
InChIKey	InChI	1.06	JIPGOZIPKNVUND-UHFFFAOYSA-A
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]23O[Mo]45O[Mo]67O[Mo]89O[Mo]%10%11O[Mo]1%12[O+]%10[Mo]([O+]24)[O++]68[Mo]([O+]3%12)([O+]57)[O+]9%11
SMILES	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]23O[Mo]45O[Mo]67O[Mo]89O[Mo]%10%11O[Mo]1%12[O+]%10[Mo]([O+]24)[O++]68[Mo]([O+]3%12)([O+]57)[O+]9%11
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[O][Mo]12[O+]3[Mo]45(O[Mo]67([O+]1[Mo]8(O6)(O[Mo]91([O+]8[Mo]6([O+]74)([O+2]29[Mo]2(O1)([O+]6[Mo]3(O5)(O2)([O])[O])([O])[O])[O])([O])[O])([O])[O])([O])[O])([O])[O]
SMILES	OpenEye OEToolkits	3.1.0.0	[O][Mo]12[O+]3[Mo]45(O[Mo]67([O+]1[Mo]8(O6)(O[Mo]91([O+]8[Mo]6([O+]74)([O+2]29[Mo]2(O1)([O+]6[Mo]3(O5)(O2)([O])[O])([O])[O])[O])([O])[O])([O])[O])([O])[O])([O])[O]