methylprednisolone 17-hemisuccinate CAS#: 77074-42-1; ChemWhat Code: 1133500
Identification
| Product Name | methylprednisolone 17-hemisuccinate |
| IUPAC Name | 4-[[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid |
| Molecular Structure |  |
| CAS Registry Number | 77074-42-1 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | 6α-methylprednisolone 17-hemisuccinatemethylprednisolone 17-hemisuccinate |
| Molecular Formula | C26H34O8 |
| Molecular Weight | 474.543 |
| InChI | InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(20(30)13-27,34-22(33)5-4-21(31)32)25(17,3)12-19(29)23(16)24(2)8-6-15(28)11-18(14)24/h6,8,11,14,16-17,19,23,27,29H,4-5,7,9-10,12-13H2,1-3H3,(H,31,32)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 |
| InChI Key | VDJNUHGXSJAWMH-XYMSELFBSA-N |
| Canonical SMILES | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)OC(=O)CCC(=O)O |
| Patent Information |
| No data available |
Physical Data
| Appearance | White solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Comment (Melting Point) |
| 143 | Decomposition |
| Dissociation Exponent (pK) | Temperature (Dissociation Exponent), °C | Type (Dissociation Exponent) |
| 4.62 | 25 | a1/apparent |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) |
| Chemical shifts | 13C |
| Description (Mass Spectrometry) |
| spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With water In acetonitrile at 25℃; Rate constant; | |
| In water at 25℃; Rate constant; | |
| With sodium hydroxide In water at 60 – 70℃; for 24h; | 175 mg |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Store at 2-8℃ for short time, store at -20℃ for long time. |
| Shelf Life | 2 years |
| Market Price | USD 45/mg |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 474.551 |
| logP | 1.206 |
| HBA | 8 |
| HBD | 3 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 138.2 |
| Rotatable Bond (RotB) | 7 |
| Matching Veber Rules | 2 |
| Use Pattern |
| methylprednisolone 17-hemisuccinate CAS#: 77074-42-1 used as an impurity in prednisolone hydrogen succinate. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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