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Molecule
Monensin Sodium
CAS: 22373-78-0 · C36H62NaO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22373-78-0
- Molecular Formula
- C36H62NaO11
- Molecular Mass
- 693.87 g/mol
Identifiers
CAS Registry Number
22373-78-0
SMILES
CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1.[Na]
InChI Key
JJYGTKRWVAEORV-FBZUZRIGSA-N
InChI
InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-;/m0./s1
Names and Synonyms
- Monensin Sodium Common Name
- Monensin, sodium salt (1:1) Synonym
- 1,6-Dioxaspiro[4.5]decane-7-butyric acid, 2-[5-ethyltetrahydro-5-[tetrahydro-3-methyl-5-[tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl]-2-furyl]-2-furyl]-9-hydroxy-β-methoxy-α,γ,2,8-tetramethyl-, monosodium salt Synonym
- Monensin, monosodium salt Synonym
- Monensin sodium salt Synonym
- Monensin sodium Synonym
- Rumensin Synonym
- Sodium monensin Synonym
- Coban 45 Synonym
- Coban Synonym
- Monensin A sodium salt Synonym
- NSC 343257 Synonym
- CRC Rumensin Synonym
- Kexxtone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 693.87 g/mol | CAS Common Chemistry |
| 693.8710000000005 g/mol | RDKit | |
| 693.871 g/mol | RDKit | |
| 694.879 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(C)C(OC)C(C)C1OC2(OC(C)(CC2)C3OC(CC)(CC3)C4OC(CC4C)C5OC(O)(CO)C(C)CC5C)CC(O)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JJYGTKRWVAEORV-FBZUZRIGSA-N | CAS Common Chemistry |
| Melting Point | 267-269 °C | CAS Common Chemistry |
| Name | Monensin sodium | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 153.37 Ų | RDKit |
| LogP | 3.892100000000003 | RDKit |
| 3.8921 | RDKit | |
| Molar Refractivity | 178.0551999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9722 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 693.4189820840002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 693.87 g/mol. Edit any field — others recompute live.
