.beta.-cyclodextrin(2-o-ch2ph)3(so3k)16

Structural Information

Molecular Formula

C₆₃H₈₈O₈₃S₁₆

SMILES

C1=CC=C(C=C1)CO[C@@H]2[C@H](C3[C@H](OC2OC4[C@H](O[C@@H]([C@@H]([C@H]4O)O)OC5[C@H](OC(C([C@H]5OS(=O)(=O)O)OS(=O)(=O)O)OC6[C@H](OC(C([C@H]6OS(=O)(=O)O)OS(=O)(=O)O)OC7[C@H](OC(C([C@H]7OS(=O)(=O)O)OS(=O)(=O)O)OC8[C@H](OC([C@@H]([C@H]8OS(=O)(=O)O)OCC9=CC=CC=C9)OC1[C@H](OC(O3)[C@@H]([C@H]1OS(=O)(=O)O)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)OS(=O)(=O)O

InChI

InChI=1S/C63H88O83S16/c64-36-37(65)57-124-29(19-117-147(66,67)68)38(36)131-58-51(114-16-26-10-4-1-5-11-26)45(138-154(87,88)89)39(30(125-58)20-118-148(69,70)71)133-59-52(115-17-27-12-6-2-7-13-27)46(139-155(90,91)92)40(31(126-59)21-119-149(72,73)74)134-60-53(116-18-28-14-8-3-9-15-28)47(140-156(93,94)95)41(32(127-60)22-120-150(75,76)77)135-61-55(145-161(108,109)110)49(142-158(99,100)101)43(34(129-61)24-122-152(81,82)83)137-63-56(146-162(111,112)113)50(143-159(102,103)104)44(35(130-63)25-123-153(84,85)86)136-62-54(144-160(105,106)107)48(141-157(96,97)98)42(132-57)33(128-62)23-121-151(78,79)80/h1-15,29-65H,16-25H2,(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)/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

DGWWMUTUNLKHBC-VYWJPELZSA-N

Compound name

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

Related CIDs

• CID 479998