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Molecule
Lasalocid Sodium
CAS: 25999-20-6 · C34H54NaO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25999-20-6
- Molecular Formula
- C34H54NaO8
- Molecular Mass
- 613.79 g/mol
Identifiers
CAS Registry Number
25999-20-6
SMILES
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na]
InChI Key
JCKLHIQQJWLHGH-HWLWSTNVSA-N
InChI
InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1
Names and Synonyms
- Lasalocid Sodium Synonym
- Benzoic acid, 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-, sodium salt (1:1) Synonym
- 2,3-Cresotic acid, 6-[7-[5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-, monosodium salt, (-)- Synonym
- Benzoic acid, 6-[7-[5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-, monosodium salt, [2R-[2α[2S*(3R*,4S*,5S*,7R*),3S*,5S*],5α,6β]]- Synonym
- Benzoic acid, 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-, monosodium salt Synonym
- Lasalocid sodium Synonym
- Ro 2-2985 Synonym
- Sodium lasalocid A Synonym
- Avatec Synonym
- Sodium lasalocid Synonym
- Lasalocid sodium salt Synonym
- Bovatec Synonym
- MT 2007 Synonym
- NSC 243046 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 613.79 g/mol | CAS Common Chemistry |
| 613.7880000000002 g/mol | RDKit | |
| 613.788 g/mol | RDKit | |
| 614.796 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=C(O)C(=CC=C1CCC(C)C(O)C(C(=O)C(CC)C2OC(CC)(CC2C)C3OC(C)C(O)(CC)CC3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JCKLHIQQJWLHGH-HWLWSTNVSA-N | CAS Common Chemistry |
| Melting Point | 168-171 °C | CAS Common Chemistry |
| Name | Lasalocid sodium | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.52 Ų | RDKit |
| LogP | 5.461420000000006 | RDKit |
| 5.4614 | RDKit | |
| Molar Refractivity | 167.48669999999964 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7647 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 613.3716379679998 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
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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 = 613.79 g/mol. Edit any field — others recompute live.
