[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(acetyloxy)-10,15,20,25,30,35-hexakis[(acetyloxy)methyl]-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 acetate

• ChemBase ID: 150533
• Molecular Formular: C84H112O56
• Molecular Mass: 2017.75448
• Monoisotopic Mass: 2016.5916223
• SMILES: CC(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@H](O2)[C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC(=O)C)O[C@@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)O[C@@H]3[C@@H](COC(=O)C)O[C@@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)O[C@@H]3[C@@H](COC(=O)C)O[C@@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@H]([C@@H]2OC(=O)C)OC(=O)C)[C@@H](OC(=O)C)[C@@H]5OC(=O)C)COC(=O)C)[C@@H](OC(=O)C)[C@@H]4OC(=O)C)COC(=O)C)[C@@H](OC(=O)C)[C@@H]3OC(=O)C)COC(=O)C
• InChI: InChI=1S/C84H112O56/c1-29(85)106-22-50-57-64(113-36(8)92)71(120-43(15)99)78(127-50)135-58-51(23-107-30(2)86)129-80(73(122-45(17)101)65(58)114-37(9)93)137-60-53(25-109-32(4)88)131-82(75(124-47(19)103)67(60)116-39(11)95)139-62-55(27-111-34(6)90)133-84(77(126-49(21)105)69(62)118-41(13)97)140-63-56(28-112-35(7)91)132-83(76(125-48(20)104)70(63)119-42(14)98)138-61-54(26-110-33(5)89)130-81(74(123-46(18)102)68(61)117-40(12)96)136-59-52(24-108-31(3)87)128-79(134-57)72(121-44(16)100)66(59)115-38(10)94/h50-84H,22-28H2,1-21H3/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
• InChIKey: NOPKOJDDVCBPTP-DJSZNTTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(acetyloxy)-10,15,20,25,30,35-hexakis[(acetyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontan-5-yl]methyl acetate
• IUPAC Traditional name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(acetyloxy)-10,15,20,25,30,35-hexakis[(acetyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontan-5-yl]methyl acetate
• Synonyms: β-Cyclodextrin heneicosaacetate; Triacetyl-β-cyclodextrin; 三乙酰-β-环式糊精; 三乙酰基-β-环糊精

Database IDs

• CAS Number: 23739-88-0
• MDL Number: MFCD00074981
• PubChem SID: 162244694
• PubChem CID: 71311472

CALCULATED PROPERTIES

• H Acceptors: 35
• H Donor: 0
• LogD (pH = 5.5): -3.132216
• LogD (pH = 7.4): -3.132216
• Log P: -3.132216
• Molar Refractivity: 419.0746 cm^3
• Polarizability: 177.62071 Å^3
• Polar Surface Area: 681.52 Å^2
• Rotatable Bonds: 49
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.)
• Optical Rotation: [α]25/D +125°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C84H112O56

DETAILS

Sigma Aldrich - 332623

Packaging
10 g in glass bottle
Application
Invovled in studies of:
• Controlled drug release of an inclusion complex1
• Biocompatible excipients for solubilization and deaggregation of cobalt bis(dicarbollide) derivatives in water2
• Extraction of aromatic amino acids3
• Emulsifiers4
• Polymerization initiation of cyclic esters5
• Sustained release matrix tablets6