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. 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.

See full entry for Sugammadex

Accession Number

DBSALT000556

Structure

Similar Structures

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[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]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

External Links

PubChem Compound: 6918584
ChemSpider: 77431765
Wikipedia: Sugammadex

Predicted Properties

Property	Value	Source
Water Solubility	31.5 mg/mL	ALOGPS
logP	0.85	ALOGPS
logP	-5.4	Chemaxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.82	Chemaxon
Physiological Charge	-8	Chemaxon
Hydrogen Acceptor Count	48	Chemaxon
Hydrogen Donor Count	16	Chemaxon
Polar Surface Area	792.4 Å²	Chemaxon
Rotatable Bond Count	40	Chemaxon
Refractivity	519.34 m³·mol^-1	Chemaxon
Polarizability	185.9 Å³	Chemaxon
Number of Rings	9	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Sugammadex sodiumProduct ingredient for Sugammadex

Structure for Sugammadex sodium (DBSALT000556)