Sugammadex sodiumProduct ingredient for Sugammadex

Name
Sugammadex sodium
Drug Entry
Sugammadex

Sugammadex is a selective relaxant binding agent indicated for reversal of neuromuscular blockade induced by rocuronium bromide and vecuronium bromide during surgery in adults. Rocuronium bromide and vecuronium bromide are neuromuscular blocking medications that cause temporary paralysis and are especially useful for general anesthesia, ventilation, or tracheal intubation that patients may require for surgery. Sugammadex provides a new treatment option to reverse the effects of those medications and possibly help patients recover sooner post-surgery. Sugammadex (brand name Bridion) is marketed by Merck Sharp and Dohme, and was approved by the United States FDA on December 15, 2015.

Accession Number
DBSALT000556
Structure
Thumb
Synonyms
Not Available
UNII
ERJ6X2MXV7
CAS Number
343306-79-6
Weight
Average: 2178.006
Monoisotopic: 2176.264428104
Chemical Formula
C72H104Na8O48S8
InChI Key
KMGKABOMYQLLDJ-UHFFFAOYSA-F
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
IUPAC Name
octasodium 3-({[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis({[(2-carboxylatoethyl)sulfanyl]methyl})-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]methyl}sulfanyl)propanoate
SMILES
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H][C@]1(CSCCC([O-])=O)O[C@]2([H])O[C@]3([H])[C@@]([H])(CSCCC([O-])=O)O[C@]([H])(O[C@]4([H])[C@@]([H])(CSCCC([O-])=O)O[C@]([H])(O[C@]5([H])[C@@]([H])(CSCCC([O-])=O)O[C@]([H])(O[C@]6([H])[C@@]([H])(CSCCC([O-])=O)O[C@]([H])(O[C@]7([H])[C@@]([H])(CSCCC([O-])=O)O[C@]([H])(O[C@]8([H])[C@@]([H])(CSCCC([O-])=O)O[C@]([H])(O[C@]9([H])[C@@]([H])(CSCCC([O-])=O)O[C@]([H])(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]9([H])O)[C@]([H])(O)[C@@]8([H])O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O
PubChem Compound
6918584
ChemSpider
77431765
Wikipedia
Sugammadex
Predicted Properties
PropertyValueSource
Water Solubility31.5 mg/mLALOGPS
logP0.85ALOGPS
logP-5.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.82ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count48ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area792.4 Å2ChemAxon
Rotatable Bond Count40ChemAxon
Refractivity519.34 m3·mol-1ChemAxon
Polarizability185.9 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon