ISDA: 8BQT

CL
U7U

Structural Complex

Chemical ID: U7U

IUPAC Name: Mn-Mo(6)-O(24)-C(10) cluster

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C10 H18 Mn Mo6 O24

Molecular weight: 1152.814

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/2C5H9O3.Mn.6Mo.18O/c21-5(2-6,3-7)4-8;;;;;;;;;;;;;;;;;;;;;;;;;/h22-4H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;/q2+6;;;;;;;;;;;;;;12-1
InChIKey	InChI	1.06	MAWUAWMKVXEIFO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
SMILES	CACTVS	3.385	CC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC12C[O+2]34[Mn]5678[O+2]9(C1)[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]3(O1)(O4)([O-])[O-])([O-])[O-])([O-])[O-])C)([O-])[O-])([O-])[O-])([O-])[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CC12C[O+2]34[Mn]5678[O+2]9(C1)[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]3(O1)(O4)([O-])[O-])([O-])[O-])([O-])[O-])C)([O-])[O-])([O-])[O-])([O-])[O-]