Analyte Name

Heptakis(2,3-diacetyl-6-sulfato)-beta-cyclodextrin Sodium Salt

CAS Number

196398-66-0

Molecular Formula

C70 H91 Na7 O70 S7

Molecular Weight

2437.813

Accurate Mass

2436.089

SMILES

CC(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H]2O[C@H]3OC(COS(=O)(=O)O[Na])[C@@H](O[C@H]4OC(COS(=O)(=O)O[Na])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O[Na])[C@@H](O[C@H]6OC(COS(=O)(=O)O[Na])[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)O[Na])[C@H](O[C@H]8O[C@H](COS(=O)(=O)O[Na])[C@@H](O[C@H]1O[C@@H]2COS(=O)(=O)O[Na])[C@H](OC(=O)C)[C@H]8OC(=O)C)[C@@H](OC(=O)C)[C@H]7OC(=O)C)[C@H](OC(=O)C)[C@H]6OC(=O)C)[C@H](OC(=O)C)[C@H]5OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C

InChI

InChI=1S/C70H98O70S7.7Na/c1-22(71)113-50-43-36(15-106-141(85,86)87)127-64(57(50)120-29(8)78)135-44-37(16-107-142(88,89)90)129-66(59(122-31(10)80)51(44)114-23(2)72)137-46-39(18-109-144(94,95)96)131-68(61(124-33(12)82)53(46)116-25(4)74)139-48-41(20-111-146(100,101)102)133-70(63(126-35(14)84)55(48)118-27(6)76)140-49-42(21-112-147(103,104)105)132-69(62(125-34(13)83)56(49)119-28(7)77)138-47-40(19-110-145(97,98)99)130-67(60(123-32(11)81)54(47)117-26(5)75)136-45-38(17-108-143(91,92)93)128-65(134-43)58(121-30(9)79)52(45)115-24(3)73;;;;;;;/h36-70H,15-21H2,1-14H3,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);;;;;;;/q;7*+1/p-7/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

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat