.beta.-cyclodextrin(2-o-ch2ph)3(so3k)9

Structural Information

Molecular Formula

C₆₃H₈₈O₆₂S₉

SMILES

C1=CC=C(C=C1)CO[C@@H]2[C@H](C3[C@H](OC2OC4[C@H](OC([C@@H]([C@H]4O)OCC5=CC=CC=C5)OC6[C@H](O[C@@H]([C@@H]([C@H]6OS(=O)(=O)O)OS(=O)(=O)O)OC7[C@H](OC(C([C@H]7O)O)OC8[C@H](OC(C([C@H]8O)O)OC9[C@H](OC(C([C@H]9O)O)OC1[C@H](OC(O3)[C@@H]([C@H]1O)OCC1=CC=CC=C1)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)O

InChI

InChI=1S/C63H88O62S9/c64-36-39(67)57-110-29(19-103-126(73,74)75)45(36)118-58-41(69)38(66)47(31(112-58)21-105-128(79,80)81)120-63-56(125-134(97,98)99)55(124-133(94,95)96)51(35(116-63)25-109-132(91,92)93)123-62-54(102-18-28-14-8-3-9-15-28)44(72)50(34(115-62)24-108-131(88,89)90)122-61-53(101-17-27-12-6-2-7-13-27)43(71)49(33(114-61)23-107-130(85,86)87)121-60-52(100-16-26-10-4-1-5-11-26)42(70)48(32(113-60)22-106-129(82,83)84)119-59-40(68)37(65)46(117-57)30(111-59)20-104-127(76,77)78/h1-15,29-72H,16-25H2,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)/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

InChIKey

XYQGCHXCVOWYJX-LBEYAILKSA-N

Compound name

[(3R,5R,10R,15R,20R,25R,30R,35R,36R,38R,40R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,44,46-nonahydroxy-43,45,47-tris(phenylmethoxy)-48,49-disulfooxy-5,10,15,25,30,35-hexakis(sulfooxymethyl)-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-20-yl]methyl hydrogen sulfate

Related CIDs

• CID 479999