CAS 55216-11-0 Heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin

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Heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin

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Catalog Number

ACM55216110-2

Product Name

Heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin

Structure

CAS

55216-11-0

Category

Macrocycles

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-tetradecamethoxy-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]nonatetracontane

Molecular Weight

1429.5g/mol

Molecular Formula

C63H112O35

Canonical SMILES

COCC1C2C(C(C(O1)OC3C(OC(C(C3OC)OC)OC4C(OC(C(C4OC)OC)OC5C(OC(C(C5OC)OC)OC6C(OC(C(C6OC)OC)OC7C(OC(C(C7OC)OC)OC8C(OC(O2)C(C8OC)OC)COC)COC)COC)COC)COC)COC)OC)OC

InChI

InChI=1S/C63H112O35/c1-64-22-29-36-43(71-8)50(78-15)57(85-29)93-37-30(23-65-2)87-59(52(80-17)44(37)72-9)95-39-32(25-67-4)89-61(54(82-19)46(39)74-11)97-41-34(27-69-6)91-63(56(84-21)48(41)76-13)98-42-35(28-70-7)90-62(55(83-20)49(42)77-14)96-40-33(26-68-5)88-60(53(81-18)47(40)75-12)94-38-31(24-66-3)86-58(92-36)51(79-16)45(38)73-10/h29-63H,22-28H2,1-21H3/t29-,30-,31-,32-,33-,34-,35-,36-,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-/m1/s1

InChI Key

DSDAICPXUXPBCC-MWDJDSKUSA-N

Complexity

1800

Covalently-Bonded Unit Count

Exact Mass

1428.698415g/mol

Formal Charge

Heavy Atom Count

MeSH Entry Terms

2,3,6-tri-O-methyl-beta-cyclodextrin;heptakis (2,3,6-tri-O-methyl)-beta-cyclodextrin;heptakis (2,3,6-tri-O-methyl)beta cyclodexatrin;heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin;TOMBC;tri-O-methyl-beta-cyclodextrin

Monoisotopic Mass

1428.698415g/mol

Rotatable Bond Count

UNII

317745Y683

XLogP3

-3.7

MSDS

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COA

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Spec Sheet