Basic information
- CAS
144363-91-7- Standard 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- Molecular formula
- C216H402N16O173
- Average molar mass
- 5,992 g/mol
- Monoisotopic mass
- 5,988.315076
Overview
structure given in first source; RN given refers to the hydrate cpd
Names & identifiers
- Preferred name
- 6-Deoxy-6-cyclo(histidyl-leucyl)cyclodextrin
- IUPAC
- tetrakis(3-(2-methylpropyl)-6-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]imidazol-4-yl]methyl]piperazine-2,5-dione);nonacosahydrate
- English name
- 6-deoxy-6-cyclo(histidyl-leucyl)cyclodextrin
- Molecular formula
- C216H402N16O173
- Molecular weight
- 5991.50648
Names & synonyms
144363-91-76-Deoxy-6-cyclo(histidyl-leucyl)cyclodextrinRefChem:104511Chl-betacd6-Deoxy-6-cyclo(L-his-L-leu)-beta-cyclodextrin, hydrate (4:29)beta-Cyclodextrin, 6A-deoxy-6A-(4-((hexahydro-5-(2-methylpropyl)-3,6-dioxo-2-pyrimidinyl)methyl)-1H-imidazol-1-yl)-, hydrate (4:29)3-(2-methylpropyl)-6-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]imidazol-4-yl]methyl]piperazine-2,5-dione;nonacosahydrate
Database identifiers
- CAS
144363-91-7- PubChem CID
- 3083394
Properties
Computed structural properties
- Topological polar surface area
- 2,470 Ų
- Hydrogen bond donors
- 117
- Hydrogen bond acceptors
- 177
- Rotatable bonds
- 48
- Heavy atoms
- 405
- Formal charge
- 0
- Complexity
- 2,440
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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