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Molecule
Salinomycin Sodium
CAS: 55721-31-8 · C42H70NaO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55721-31-8
- Molecular Formula
- C42H70NaO11
- Molecular Mass
- 774.00 g/mol
Identifiers
CAS Registry Number
55721-31-8
SMILES
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na]
InChI Key
PNDPFHFAPNOECJ-UZHRAPRISA-N
InChI
InChI=1S/C42H70O11.Na/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-;/m0./s1
Names and Synonyms
- Salinomycin Sodium Synonym
- Salinomycin, sodium salt (1:1) Synonym
- Salinomycin, monosodium salt Synonym
- 1,6,8-Trioxadispiro[4.1.5.3]pentadecane, salinomycin deriv. Synonym
- Salinomycin sodium salt Synonym
- Sodium salinomycin Synonym
- Salinomycin sodium Synonym
- Salinopharm-premix Synonym
- Sacox Synonym
- Synvertas plv. a.u.v. Synonym
- Kokcisan 120G Synonym
- Kokcisan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 774.00 g/mol | CAS Common Chemistry |
| 774.0010000000001 g/mol | RDKit | |
| 774.001 g/mol | RDKit | |
| 775.009 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(CC)C1OC(C(C)CC1)C(C)C(O)C(C(=O)C(CC)C2OC3(OC4(OC(C)(CC4)C5OC(C)C(O)(CC)CC5)C(O)C=C3)C(C)CC2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C42H70O11.Na/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNDPFHFAPNOECJ-UZHRAPRISA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Salinomycin sodium | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.20999999999998 Ų | RDKit |
| 161.21 Ų | RDKit | |
| LogP | 5.807200000000005 | RDKit |
| 5.8072 | RDKit | |
| Molar Refractivity | 204.3981999999992 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 773.48158234 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
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MW = 774.00 g/mol. Edit any field — others recompute live.
