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Monensin
CAS: 17090-79-8 | C36H62O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17090-79-8
Molecular Formula:
C36H62O11
Molecular Mass:
670.88 g/mol
Names and Synonyms:
Monensin
Monensin
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-
1,6-Dioxaspiro[4.5]decane, monensin deriv.
Monensic acid
Monensin A
Elancoban
Monelan
Stereoisomer of 2-[2-ethyloctahydro-3′-methyl-5′-[tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl][2,2′-bifuran]-5-yl]-9-hydroxy-β-methoxy-α,γ,2,8-tetramethyl-1,6-dioxaspiro[4.5]decane-7-butanoic acid
A 3823A
Rumensin CRC
Rumensin 90
Identifiers:
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
InChI:
InChI=1S/C36H62O11/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
Key Properties
Melting Point
103-105 °C
CAS Common Chemistry
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 | 670.88 g/mol | CAS Common Chemistry |
| 670.8810000000005 g/mol | RDKit | |
| 670.4292128040001 g/mol | RDKit | |
| Canonical SMILES | 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/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=GAOZTHIDHYLHMS-KEOBGNEYSA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C | CAS Common Chemistry |
| Name | Monensin | CAS Common Chemistry |
| Heavy Atom Count | 47 | 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 | 4.272900000000003 | RDKit |
| Molar Refractivity | 172.3011999999996 | RDKit |
