Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

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Identification

英文名	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
分子结构
CAS编号	77074-42-1
EINECS Number	No data available
MDL Number	No data available
Beilstein Registry Number	No data available
别名	6α-methylprednisolone 17-hemisuccinatemethylprednisolone 17-hemisuccinate
分子式	C26H34O8
分子量	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

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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

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Spectra

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)
Chemical shifts	13C

Description (Mass Spectrometry)

spectrum

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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

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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

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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
分子量	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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