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Sodium Nigericin
CAS: 28643-80-3 | C40H68NaO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28643-80-3
Molecular Formula:
C40H68NaO11
Molecular Mass:
747.96 g/mol
Names and Synonyms:
Sodium Nigericin
Nigericin, sodium salt (1:1)
Nigericin, monosodium salt
1,6-Dioxaspiro[4.5]decane, nigericin deriv.
Nigericin sodium salt
Sodium nigericin
NSC 292567
Identifiers:
SMILES:
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C.[Na]
InChI:
InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./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 | 747.96 g/mol | CAS Common Chemistry |
| 747.9630000000002 g/mol | RDKit | |
| 747.4659322759999 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(C)C1OC(CCC1C)CC2OC3(OC(C)(CC3C)C4OC(C)(CC4)C5OC(CC5C)C6OC(O)(CO)C(C)CC6C)C(C)C(OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JDJBSPPSXYLDJN-PDEFJWSRSA-N | CAS Common Chemistry |
| Name | Sodium nigericin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 142.37 Ų | RDKit |
| LogP | 5.324800000000006 | RDKit |
| Molar Refractivity | 194.4903999999993 | RDKit |
