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Molecule

Sugammadex

CAS: 343306-71-8 · C72H112O48S8

2D Structure

3D Structure

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Basic Information

CAS Registry Number
343306-71-8
Molecular Formula
C72H112O48S8
Molecular Mass
2002.18 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

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

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 2002.18 g/mol CAS Common Chemistry
2002.1760000000024 g/mol RDKit
2002.176 g/mol RDKit
2002.12 g/mol chempirical lib
Canonical SMILES O=C(O)CCSCC1OC2OC3C(O)C(O)C(OC3CSCCC(=O)O)OC4C(O)C(O)C(OC4CSCCC(=O)O)OC5C(O)C(O)C(OC5CSCCC(=O)O)OC6C(O)C(O)C(OC6CSCCC(=O)O)OC7C(O)C(O)C(OC7CSCCC(=O)O)OC8C(O)C(O)C(OC8CSCCC(=O)O)OC9C(O)C(O)C(OC9CSCCC(=O)O)OC1C(O)C2O CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=WHRODDIHRRDWEW-VTHZAVIASA-N CAS Common Chemistry
Name Sugammadex CAS Common Chemistry
Heavy Atom Count 128 RDKit
Hydrogen Bond Acceptors 48 RDKit
Hydrogen Bond Donors 24 RDKit
Rotatable Bonds 40 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 769.7600000000007 Ų RDKit
769.76 Ų RDKit
LogP -7.681600000000057 RDKit
-7.6816 RDKit
Molar Refractivity 441.0032000000011 cm³/mol RDKit
Ring Count 30 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.8889 RDKit
0.89 chempirical lib
Exact Mass 2000.408873343998 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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