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Molecule
Ecabet Sodium
CAS: 86408-72-2 · C20H28NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86408-72-2
- Molecular Formula
- C20H28NaO5S
- Molecular Mass
- 403.50 g/mol
Identifiers
CAS Registry Number
86408-72-2
SMILES
CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.[Na]
InChI Key
JNTMHWBQZJIWMT-YGJXXQMASA-N
InChI
InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/t17-,19-,20-;/m1./s1
Names and Synonyms
- Ecabet Sodium Common Name
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, sodium salt (1:1), (1R,4aS,10aR)- Synonym
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, monosodium salt, [1R-(1α,4aβ,10aα)]- Synonym
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, monosodium salt, (1R,4aS,10aR)- Synonym
- TA 2711 Synonym
- Ecabet sodium Synonym
- Gastrom Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.50 g/mol | CAS Common Chemistry |
| 403.49600000000015 g/mol | RDKit | |
| 403.496 g/mol | RDKit | |
| 404.497 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1(C)CCCC2(C=3C=C(C(=CC3CCC12)C(C)C)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/t17-,19-,20-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JNTMHWBQZJIWMT-YGJXXQMASA-N | CAS Common Chemistry |
| Name | Ecabet sodium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | 3.770800000000002 | RDKit |
| 3.7708 | RDKit | |
| Molar Refractivity | 104.85640000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 403.15551427599996 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 |
|---|
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 = 403.50 g/mol. Edit any field — others recompute live.
