ISDA: 7OWZ

Structural Complex

Chemical ID: 2I2

IUPAC Name: (7~{S},13~{S})-1,1,3,3,5,5,9,9,11,11-decakis($l^{1}-oxidanyl)-8,10,14,15,16,17,18-heptaoxa-2,4,6,12-tetraoxonia-7$l^{5},13$l^{5}-diphospha-1$l^{6},3$l^{6},5$l^{6},9$l^{6},11$l^{6}-pentatungstanonacyclo[7.5.1.1^{1,3}.1^{3,5}.1^{5,11}.0^{2,7}.0^{4,13}.0^{6,11}.0^{9,12}]octadecane 7,13-dioxide

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: O23 P2 W5

Molecular weight: 1349.134

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	(7~{S},13~{S})-1,1,3,3,5,5,9,9,11,11-decakis($l^{1}-oxidanyl)-8,10,14,15,16,17,18-heptaoxa-2,4,6,12-tetraoxonia-7$l^{5},13$l^{5}-diphospha-1$l^{6},3$l^{6},5$l^{6},9$l^{6},11$l^{6}-pentatungstanonacyclo[7.5.1.1^{1,3}.1^{3,5}.1^{5,11}.0^{2,7}.0^{4,13}.0^{6,11}.0^{9,12}]octadecane 7,13-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/2HO4P.10H2O.5O.5W/c21-5(2,3)4;;;;;;;;;;;;;;;;;;;;/h2(H,1,2);101H2;;;;;;;;;;/q2+2;;;;;;;;;;;;;;;;3+2;2+3/p-12
InChIKey	InChI	1.06	YRVJCESOOVOMAC-UHFFFAOYSA-B
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O=[P@@]12O[W]34O[W]56O[W]7(O[W]89O[W](O3)([O+]4[P@](=O)(O5)[O+]78)[O+]19)[O+]26
SMILES	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O=[P]12O[W]34O[W]56O[W]7(O[W]89O[W](O3)([O+]4[P](=O)(O5)[O+]78)[O+]19)[O+]26
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	O=[P@]12O[W]34(O[W]56([O+]1[W]7(O5)(O[W]89([O+]2[W](O3)(O8)([O+]4[P@@](=O)([O+]79)O6)([O])[O])([O])[O])([O])[O])([O])[O])([O])[O]
SMILES	OpenEye OEToolkits	3.1.0.0	O=P12O[W]34(O[W]56([O+]1[W]7(O5)(O[W]89([O+]2[W](O3)(O8)([O+]4P(=O)([O+]79)O6)([O])[O])([O])[O])([O])[O])([O])[O])([O])[O]

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