ISDA: 6H8B

Structural Complex

Chemical ID: JLF

IUPAC Name: polyoxomolybdate cluster Mo8

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
OpenEye OEToolkits	3.1.0.0	1,1,3,3,5,5,7,9,9,11,11,13,13,15-tetradecakis($l^{1}-oxidanyl)-2$l^{3},4$l^{3},6$l^{3},8$l^{3},10,12,14$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}]icosane

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/8Mo.14H2O.12O/h;;;;;;;;141H2;;;;;;;;;;;;/q2+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14
InChIKey	InChI	1.06	VDJFCWAFEZEUOL-UHFFFAOYSA-A
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]14O[Mo]O[Mo]5(O[Mo](O4)O2)O[Mo](O3)O5
SMILES	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]14O[Mo]O[Mo]5(O[Mo](O4)O2)O[Mo](O3)O5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[O][Mo]12O3[Mo]45(O[Mo]67(O1[Mo]8(O6)(O[Mo]91(O2[Mo]2(O9)(O[Mo]3(O4)(O2[Mo](O57)(O81)[O])([O])[O])([O])[O])([O])[O])([O])[O])([O])[O])([O])[O]
SMILES	OpenEye OEToolkits	3.1.0.0	[O][Mo]12O3[Mo]45(O[Mo]67(O1[Mo]8(O6)(O[Mo]91(O2[Mo]2(O9)(O[Mo]3(O4)(O2[Mo](O57)(O81)[O])([O])[O])([O])[O])([O])[O])([O])[O])([O])[O])([O])[O]