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Molecule
Loteprednol Etabonate
CAS: 82034-46-6 · C24H31ClO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82034-46-6
- Molecular Formula
- C24H31ClO7
- Molecular Mass
- 466.96 g/mol
Identifiers
CAS Registry Number
82034-46-6
SMILES
CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI Key
DMKSVUSAATWOCU-HROMYWEYSA-N
InChI
InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1
Names and Synonyms
- Loteprednol Etabonate Synonym
- Androsta-1,4-diene-17-carboxylic acid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, chloromethyl ester, (11β,17α)- Synonym
- HGP 1 Synonym
- CDDD 5604 Synonym
- P 5604 Synonym
- Loteprednol etabonate Synonym
- Lenoxin Synonym
- Alrex Synonym
- Lotemax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.96 g/mol | CAS Common Chemistry |
| 466.95800000000025 g/mol | RDKit | |
| 466.958 g/mol | RDKit | |
| 466.955 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C | CAS Common Chemistry |
| InChI | InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DMKSVUSAATWOCU-HROMYWEYSA-N | CAS Common Chemistry |
| Melting Point | 220.5-223.5 °C | CAS Common Chemistry |
| Name | Loteprednol etabonate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.13000000000001 Ų | RDKit |
| 99.13 Ų | RDKit | |
| LogP | 3.9165000000000028 | RDKit |
| 3.9165 | RDKit | |
| Molar Refractivity | 115.65580000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7083 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 466.17583101199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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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.
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MW = 466.96 g/mol. Edit any field — others recompute live.
