Analyte Name

Sugammadex Sodium-deuterated

Molecular Formula

C72 H104 Na8 O48 S8 for undeuterated

SMILES

O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(=O)O[Na])[C@@H](O[C@H]4O[C@H](CSCCC(=O)O[Na])[C@@H](O[C@H]5O[C@H](CSCCC(=O)O[Na])[C@@H](O[C@H]6O[C@H](CSCCC(=O)O[Na])[C@@H](OC7O[C@H](CSCCC(=O)O[Na])[C@@H](O[C@H]8O[C@H](CSCCC(=O)O[Na])[C@@H](O[C@H]9O[C@H](CSCCC(=O)O[Na])[C@@H](O[C@H]1O[C@@H]2CSCCC(=O)O[Na])[C@H](O)[C@H]9O)C(O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C(O)[C@H]4O)[C@H](O)[C@H]3O

InChI

InChI=1S/C72H112O48S8.8Na/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90;;;;;;;;/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88);;;;;;;;/q;8*+1/p-8/t25-,26-,27-,28-,29-,30-,31-,32-,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-,71?,72-;;;;;;;;/m1......../s1

IUPAC

3-[[(1S,3S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,42R,43R,44R,45R,46R,47R,48R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis[(3-oxo-3-sodiooxypropyl)sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoyloxysodium

Unlabelled CAS Number

343306-79-6

SIL Type

Deuterium

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Sugammadex