Heptakis(2,3,6-tri-O-ethyl)-β-cyclodextrin - ≥97% , CAS No.111689-01-1

CAS: 111689-01-1 Cat. No.: H121155 Molecular Weight: 1724.1 PubChem CID: 183342

GRADE & PURITY ≥97%

Synonyms

HY-W145668 | SCHEMBL2806762 | beta-Cyclodextrin, 2A,2B,2C,2D,2E,2F,2G,3A,3B,3C,3D,3E,3F,3G,6A,6B,6C,6D,6E,6F,6G-heneicosa-O-ethyl- | Heptakis(2,3,6-tri-O-ethyl)- | A-cyclodextrin | Heptakis(2,3,6-tri-O-ethyl)-beta-cyclodextrin, >97% | Heptakis(2,3,6-tri-O

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

HY-W145668 | SCHEMBL2806762 | beta-Cyclodextrin, 2A, 2B, 2C, 2D, 2E, 2F, 2G, 3A, 3B, 3C, 3D, 3E, 3F, 3G, 6A, 6B, 6C, 6D, 6E, 6F, 6G-heneicosa-O-ethyl- | Heptakis(2, 3, 6-tri-O-ethyl)- | A-cyclodextrin | Heptakis(2, 3, 6-tri-O-ethyl)-beta-cyclodextrin, >97% | Heptakis(2, 3, 6-tri-O

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOCC1C2C(C(C(O1)OC3C(OC(C(C3OCC)OCC)OC4C(OC(C(C4OCC)OCC)OC5C(OC(C(C5OCC)OCC)OC6C(OC(C(C6OCC)OCC)OC7C(OC(C(C7OCC)OCC)OC8C(OC(O2)C(C8OCC)OCC)COCC)COCC)COCC)COCC)COCC)COCC)OCC)OCC
• IUPAC Name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-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]nonatetracontane
• InChIKey: OIXDATQKMIKIRF-XEHVGNMASA-N
• INCHI: 1S/C84H154O35/c1-22-85-43-50-57-64(92-29-8)71(99-36-15)78(106-50)114-58-51(44-86-23-2)108-80(73(101-38-17)65(58)93-30-9)116-60-53(46-88-25-4)110-82(75(103-40-19)67(60)95-32-11)118-62-55(48-90-27-6)112-84(77(105-42-21)69(62)97-34-13)119-63-56(49-91-28-7)111-83(76(104-41-20)70(63)98-35-14)117-61-54(47-89-26-5)109-81(74(102-39-18)68(61)96-33-12)115-59-52(45-87-24-3)107-79(113-57)72(100-37-16)66(59)94-31-10/h50-84H,22-49H2,1-21H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
• Isomeric SMILES: CCOC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OCC)OCC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OCC)OCC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OCC)OCC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OCC)OCC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OCC)OCC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8OCC)OCC)COCC)COCC)COCC)COCC)COCC)COCC)OCC)OCC
• WGK Germany: 3
• PubChem CID: 183342
• Molecular Weight: 1724.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl glycosides of mono- and disaccharides
• Alternative Parents: Alkyl glycosides Oxanes Monosaccharides Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Oxane - Monosaccharide - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 1724.100 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 35
• Rotatable Bond Count: 49
• Exact Mass: 1723.03 Da
• Monoisotopic Mass: 1723.03 Da
• Topological Polar Surface Area: 323.000 Ų
• Heavy Atom Count: 119
• Formal Charge: 0
• Complexity: 2120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 35
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1