Sugammadex sodium

C72H104Na8O48S8CAS 343306-79-62177.97 g/mol

Open in Covalent MOL file
O−OSOOHOOHOSO−OOOHHOOSO−OOHOHOOSO−OOOHHOOSO−OOOHHOOSO−OOHOOHOSO−OOOHHOOSO−OOHOOHNa+Na+Na+Na+Na+Na+Na+Na+
AcetalAlcoholCarboxylic acidEtherSulfide

Properties

Molecular formula
C72H104Na8O48S8
Molar mass
2177.97 g/mol
Exact mass
2176.2644 Da
logP
-10.73Crippen estimate
Polar surface area
769.8 Ų
H-bond donors / acceptors
24 / 48
Rotatable bonds
40
Stereocentres
S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
343306-79-6
SMILES
[O-]C(=O)CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC([O-])=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC([O-])=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC([O-])=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC([O-])=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC([O-])=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC([O-])=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC([O-])=O)O[C@H]1[C@H](O)[C@H]2O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey
KMGKABOMYQLLDJ-VKHHSAQNSA-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/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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Org 25969
  • γ-Cyclodextrin, 6A,6B,6C,6D,6E,6F,6G,6H-octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,6F,6G,6H-octathio-, sodium salt (1:8)
  • γ-Cyclodextrin, 6A,6B,6C,6D,6E,6F,6G,6H-octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,6F,6G,6H-octathio-, octasodium salt
  • 6-Per-deoxy-6-per-(2-carboxyethyl)thio-γ-cyclodextrin sodium salt
  • Sugammadex sodium salt

Work with Sugammadex sodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sugammadex343306-71-8Free acid

Similar compounds

Sodium lactobionate27297-39-842 % similar α-Cyclodextrin10016-20-340 % similar gamma-Cyclodextrin17465-86-040 % similar β-Cyclodextrin7585-39-940 % similar 6-Deoxy-6-thio-b-cyclodextrin160661-60-939 % similar Octakis-6-iodo-6-deoxy-gamma-cyclodextrin168296-33-139 % similar Heptakis-6-iodo-6-deoxy-beta-cyclodextrin30754-23-539 % similar 6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin53784-84-239 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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