chempirical

Org 25969

C72H104Na8O48S8CAS 343306-79-62177.97 g/mol

Open in Covalent MOL file
O−OSOOHOOHOSO−OOHOOHOSO−OOOHOHOSO−OOHOHOOSO−OOOHOHOSO−OOOHHOOSO−OOOHOHOSO−OOOHOHNa+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

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
JAHOWADERQMFIV-VKHHSAQNSA-N
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);;;;;;;;/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

Weigh it out

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

Names and synonyms

5 names
  • 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
  • Sugammadex sodium
  • 6-Per-deoxy-6-per-(2-carboxyethyl)thio-γ-cyclodextrin sodium salt
  • Sugammadex sodium salt

Work with Org 25969

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

Similar compounds

Sugammadex343306-71-864 % similar γ-Cyclodextrin17465-86-040 % similar β-Cyclodextrin7585-39-940 % similar 6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin53784-84-239 % similar Pentanedioic acid, 2-hydroxy-, sodium salt (1:2), (2R)-103404-90-638 % similar Disodium succinate150-90-336 % similar L-Hydroxysuccinic acid disodium salt138-09-034 % similar Sodium malate22798-10-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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