chempirical

Sugammadex

C72H112O48S8CAS 343306-71-82002.12 g/mol

Open in Covalent MOL file
OOHSOOHOOHOHOOHOOHOHOHOHOOOHOHOOHHOOOHOHOOHOHOSOOHOSOOHOSOOHOSOOHOSOOHOSOHOOSOOH
AcetalAlcoholCarboxylic acidEtherSulfide

Properties

Molecular formula
C72H112O48S8
Molar mass
2002.12 g/mol
Exact mass
2000.4089 Da
logP
-7.68Crippen estimate
Polar surface area
769.8 Ų
H-bond donors / acceptors
24 / 48
Rotatable bonds
40
Stereocentres
S, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
343306-71-8
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]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O
InChIKey
WHRODDIHRRDWEW-VTHZAVIASA-N
InChI
InChI=1S/C72H112O48S8/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

4 names
  • γ-Cyclodextrin, 6A,6B,6C,6D,6E,6F,6G,6H-octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,6F,6G,6H-octathio-
  • 6A,6B,6C,6D,6E,6F,6G,6H-Octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,6F,6G,6H-octathio-γ-cyclodextrin
  • Bridion
  • Sugammadex acid

Work with Sugammadex

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

Org 25969343306-79-664 % similar Thiodipropionic acid111-17-146 % similar γ-Cyclodextrin17465-86-044 % similar β-Cyclodextrin7585-39-944 % similar 6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin53784-84-243 % similar Lactobionic acid96-82-238 % similar 3,3′-Dithiodipropionic acid1119-62-638 % similar Methyl glucose sesquistearate68936-95-838 % similar

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

Elsewhere

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