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Org 25969
CAS: 343306-79-6 | C72H112Na8O48S8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
343306-79-6
Molecular Formula:
C72H112Na8O48S8
Molecular Mass:
2186.10 g/mol
Names and Synonyms:
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
Org 25969
Sugammadex sodium
6-Per-deoxy-6-per-(2-carboxyethyl)thio-γ-cyclodextrin sodium salt
Sugammadex sodium salt
Identifiers:
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.[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 2186.10 g/mol | CAS Common Chemistry |
| 2186.096000000001 g/mol | RDKit | |
| 2184.327027583998 g/mol | RDKit | |
| Canonical SMILES | [Na].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/C72H112O48S8.8Na/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 | CAS Common Chemistry |
| InChI Key | InChIKey=JAHOWADERQMFIV-VKHHSAQNSA-N | CAS Common Chemistry |
| Name | Org 25969 | CAS Common Chemistry |
| Heavy Atom Count | 136 | 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 |
| LogP | -10.727999999999998 | RDKit |
| Molar Refractivity | 487.0352000000012 | RDKit |
