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

Structural Information

Molecular Formula

C₆₀H₈₂O₈₀S₁₉

SMILES

C1=CC=C(C=C1)SC[C@@H]2C3[C@@H]([C@H](C(O2)OC4[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)OS(=O)(=O)O)OC9[C@H](OC(O3)[C@@H]([C@H]9OS(=O)(=O)O)OS(=O)(=O)O)CSC1=CC=CC=C1)CSC1=CC=CC=C1)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C60H82O80S19/c61-33-34(62)54-115-26(16-111-144(63,64)65)35(33)122-58-51(138-157(102,103)104)45(132-151(84,85)86)40(30(119-58)20-141-23-10-4-1-5-11-23)127-60-53(140-159(108,109)110)47(134-153(90,91)92)41(32(121-60)22-143-25-14-8-3-9-15-25)128-59-52(139-158(105,106)107)46(133-152(87,88)89)39(31(120-59)21-142-24-12-6-2-7-13-24)126-57-50(137-156(99,100)101)44(131-150(81,82)83)38(29(118-57)19-114-147(72,73)74)125-56-49(136-155(96,97)98)43(130-149(78,79)80)37(28(117-56)18-113-146(69,70)71)124-55-48(135-154(93,94)95)42(129-148(75,76)77)36(123-54)27(116-55)17-112-145(66,67)68/h1-15,26-62H,16-22H2,(H,63,64,65)(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)/t26-,27-,28-,29-,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?/m1/s1

InChIKey

KCHGSSOKXRZOPM-XSSGJKFLSA-N

Compound name

[(3R,5R,10S,15S,20S,25R,30R,35R,36S,38S,40S,42S,43R,44S,45R,46S,47R,48R,49R)-48,49-dihydroxy-10,15,20-tris(phenylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47-dodecasulfooxy-25,30,35-tris(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 480000