Betadex sulfobutyl ether sodium

Structural Information

Molecular Formula

C₆₆H₁₁₈O₅₃S₆

SMILES

C(CCS(=O)(=O)O)COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)O)O

InChI

InChI=1S/C66H118O53S6/c67-25-32-53-39(68)46(75)60(106-32)114-54-33(26-100-13-1-7-19-120(82,83)84)108-62(48(77)41(54)70)116-56-35(28-102-15-3-9-21-122(88,89)90)110-64(50(79)43(56)72)118-58-37(30-104-17-5-11-23-124(94,95)96)112-66(52(81)45(58)74)119-59-38(31-105-18-6-12-24-125(97,98)99)111-65(51(80)44(59)73)117-57-36(29-103-16-4-10-22-123(91,92)93)109-63(49(78)42(57)71)115-55-34(107-61(113-53)47(76)40(55)69)27-101-14-2-8-20-121(85,86)87/h32-81H,1-31H2,(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)/t32-,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-,64-,65-,66-/m1/s1

InChIKey

ZMGDHCUVWZISOV-ZQFWHCEFSA-N

Compound name

4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10-(hydroxymethyl)-15,20,25,30,35-pentakis(4-sulfobutoxymethyl)-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]methoxy]butane-1-sulfonic acid

Related CIDs

• CID 131634907