ISDA: 7NYS

Structural Complex

Chemical ID: UW8

IUPAC Name: 2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C18 H18 O21 Ti

Molecular weight: 618.190

Hydrogen Bond Acceptor: 21

Hydrogen Bond Donor: 6

Rotatable Bonds: 18

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/3C6H7O7.Ti/c37-3(8)1-6(13,5(11)12)2-4(9)10;/h31-2H2,(H,7,8)(H,9,10)(H,11,12);/q3*-1;+6/p-3
InChIKey	InChI	1.03	MTEIPJBPJJNUGP-UHFFFAOYSA-K
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC1(CC(O)=O)O[Ti]23(OC1=O)(OC(=O)C(CC(O)=O)(CC(O)=O)O2)OC(=O)C(CC(O)=O)(CC(O)=O)O3
SMILES	CACTVS	3.385	OC(=O)CC1(CC(O)=O)O[Ti]23(OC1=O)(OC(=O)C(CC(O)=O)(CC(O)=O)O2)OC(=O)C(CC(O)=O)(CC(O)=O)O3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C(C(=O)O)C1(C(=O)O[Ti]23(O1)(OC(=O)C(O2)(CC(=O)O)CC(=O)O)OC(=O)C(O3)(CC(=O)O)CC(=O)O)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C(C(=O)O)C1(C(=O)O[Ti]23(O1)(OC(=O)C(O2)(CC(=O)O)CC(=O)O)OC(=O)C(O3)(CC(=O)O)CC(=O)O)CC(=O)O

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