(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)-38,40,42,44,46,48-hexakis(acetyloxy)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36-yl acetate

• ChemBase ID: 158084
• Molecular Formular: C70H112O42
• Molecular Mass: 1625.61308
• Monoisotopic Mass: 1624.66281762
• SMILES: CC(=O)O[C@H]1[C@H]2[C@H](O[C@@H]([C@@H]1OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1OC(=O)C)OC)COC)COC)COC)COC)COC)COC)COC
• Canonical SMILES: COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC(=O)C)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC(=O)C)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC(=O)C)OC)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)OC(=O)C)[C@H](OC)[C@H]5OC(=O)C)COC)[C@H](OC)[C@H]4OC(=O)C)COC)[C@H](OC)[C@H]3OC(=O)C)COC
• InChI: InChI=1S/C70H112O42/c1-29(71)92-50-43-36(22-78-8)99-64(57(50)85-15)107-44-37(23-79-9)101-66(59(87-17)51(44)93-30(2)72)109-46-39(25-81-11)103-68(61(89-19)53(46)95-32(4)74)111-48-41(27-83-13)105-70(63(91-21)55(48)97-34(6)76)112-49-42(28-84-14)104-69(62(90-20)56(49)98-35(7)77)110-47-40(26-82-12)102-67(60(88-18)54(47)96-33(5)75)108-45-38(24-80-10)100-65(106-43)58(86-16)52(45)94-31(3)73/h36-70H,22-28H2,1-21H3/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1
• InChIKey: KCGPTTRGLYIRNO-DCBUKTJTSA-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,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-38,40,42,44,46,48-hexakis(acetyloxy)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36-yl 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,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-38,40,42,44,46,48-hexakis(acetyloxy)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36-yl acetate
• Synonyms: 3-O-Acetyl-2,6-di-O-methyl-β-cyclodextrin; Heptakis(3-O-acetyl-2,6-di-O-methyl)-β-cyclodextrin; 3-O-乙酰基-2,6-二-O-甲基-β-环糊精; 七(3-O-乙酰基-2,6-二-O-甲基)-β-环糊精

Database IDs

• CAS Number: 131889-29-7
• MDL Number: MFCD00210126
• PubChem SID: 162252220; 24889220
• PubChem CID: 16218730

CALCULATED PROPERTIES

• H Acceptors: 35
• H Donor: 0
• LogD (pH = 5.5): -0.3042006
• LogD (pH = 7.4): -0.3042006
• Log P: -0.3042006
• Molar Refractivity: 357.4704 cm^3
• Polarizability: 149.88664 Å^3
• Polar Surface Area: 442.54 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetone: soluble; chloroform: soluble
• Melting Point: 110-125 °C

Safety Information

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

Product Information

• Grade: for GC
• Empirical Formula (Hill Notation): C70H112O42

DETAILS

Sigma Aldrich - 89451

Other Notes
Stationary phase for the GC separation of enantiomers1