6-Deoxy-6-cyclo(histidyl-leucyl)cyclodextrin

6-deoxy-6-cyclo(histidyl-leucyl)cyclodextrin

Identifiers & Physical Properties

CAS No.	144363-91-7
Molecular formula	C216H402N16O173
Average molar mass	5,992 g/mol
Monoisotopic mass	5,988.315076 g/mol
SMILES	CC(C)CC1NC(=O)C(Cc2cn(CC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)cn2)NC1=O.CC(C)CC1NC(=O)C(Cc2cn(CC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)cn2)NC1=O.CC(C)CC1NC(=O)C(Cc2cn(CC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)cn2)NC1=O.CC(C)CC1NC(=O)C(Cc2cn(CC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)cn2)NC1=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIKey	AJXATXIKBJGTTG-UHFFFAOYSA-N
PubChem CID	3083394

Topological polar surface area	2,470
Hydrogen bond donors	117
Hydrogen bond acceptors	177
Rotatable bonds	48
Heavy atoms	405
Formal charge	0
Complexity	2,440