ISDA: 6H8B

Structural Complex

Chemical ID: J7Q

IUPAC Name: 1,3,3,3,5,7,7,9,9,9,11,11,11,11,13,13,13-heptadecakis($l^{1}-oxidanyl)-2$l^{4},4,6,8,10,12,14,15,16-nonaoxa-1$l^{4},3$l^{6},5$l^{4},7$l^{5},9$l^{6},11$l^{6},13$l^{6}-heptamolybdapentacyclo[7.5.1.1^{3,13}.0^{2,5}.0^{2,7}]hexadecane

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: Mo7 O26

Molecular weight: 1087.564

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	1,3,3,3,5,7,7,9,9,9,11,11,11,11,13,13,13-heptadecakis($l^{1}-oxidanyl)-2$l^{4},4,6,8,10,12,14,15,16-nonaoxa-1$l^{4},3$l^{6},5$l^{4},7$l^{5},9$l^{6},11$l^{6},13$l^{6}-heptamolybdapentacyclo[7.5.1.1^{3,13}.0^{2,5}.0^{2,7}]hexadecane

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/7Mo.17H2O.9O/h;;;;;;;171H2;;;;;;;;;/q2+1;+2;3*+3;+4;;;;;;;;;;;;;;;;;;;;;;;;;;/p-17
InChIKey	InChI	1.06	QGNBBJYGPLOTFJ-UHFFFAOYSA-A
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]2O[Mo]3O[Mo]1O[Mo]4O[Mo]5O[Mo](O2)[O]345
SMILES	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]2O[Mo]3O[Mo]1O[Mo]4O[Mo]5O[Mo](O2)[O]345
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[O][Mo]12O[Mo]3(O14[Mo]5(O[Mo](O3)(O[Mo](O[Mo](O5)(O[Mo]4(O2)([O])([O])[O])([O])([O])[O])([O])([O])([O])[O])([O])([O])[O])[O])([O])[O]
SMILES	OpenEye OEToolkits	3.1.0.0	[O][Mo]12O[Mo]3(O14[Mo]5(O[Mo](O3)(O[Mo](O[Mo](O5)(O[Mo]4(O2)([O])([O])[O])([O])([O])[O])([O])([O])([O])[O])([O])([O])[O])[O])([O])[O]

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