ISDA: 7OV7

CU
K
PW9

Structural Complex

Chemical ID: PW9

IUPAC Name: Trilacunary Keggin

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: O34 P W9

Molecular weight: 2229.513

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	3,5,7,9,9,11,11,13,13,15,15,17,17,19,19-pentadecakis(oxidanidyl)-2$l^{4},4,6,8,10,12,14$l^{4},16,18,20$l^{3},21$l^{3},22,23,24,25,26,27,28,29-nonadecaoxa-1$l^{5}-phospha-3$l^{6},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{6},15$l^{6},17$l^{6},19$l^{6}-nonatungstapentadecacyclo[9.9.1.1^{3,7}.1^{3,11}.1^{3,13}.1^{5,15}.1^{5,17}.1^{7,19}.1^{9,19}.1^{13,15}.0^{1,14}.0^{2,5}.0^{2,7}.0^{9,21}.0^{17,20}]nonacos-1(14)-ene

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/O4P.30O.9W/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;15*-1;;;;;;;;;
InChIKey	InChI	1.06	NLJRRFWZKBXKTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][W]12([O-])O[W]34([O-])([O-])O[P@]56=[O]7[W]89([O-])([O-])O[W]([O-])([O-])(O3)O[W]%10%11([O-])(O8)O[W]%12([O-])(O1)(O4)O[W]%13([O-])(O[W]([O-])([O-])(O5)(O2)O[W]7([O-])([O-])(O9)O%13)(O%10)[O]6%11%12
SMILES	CACTVS	3.385	[O-][W]12([O-])O[W]34([O-])([O-])O[P]56=[O]7[W]89([O-])([O-])O[W]([O-])([O-])(O3)O[W]%10%11([O-])(O8)O[W]%12([O-])(O1)(O4)O[W]%13([O-])(O[W]([O-])([O-])(O5)(O2)O[W]7([O-])([O-])(O9)O%13)(O%10)[O]6%11%12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[O-][W]123(O[W]45(O1=P67O8[W]9(O2)(O[W]81(O[W]28(O6[W](O4)(O2)(O[W]24(O5)(O75[W](O3)(O9)(O2)(O[W]5(O1)(O8)(O4)[O-])[O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	[O-][W]123(O[W]45(O1=P67O8[W]9(O2)(O[W]81(O[W]28(O6[W](O4)(O2)(O[W]24(O5)(O75[W](O3)(O9)(O2)(O[W]5(O1)(O8)(O4)[O-])[O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])[O-]