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53-36-1 molecular structure
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2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

ChemBase ID: 174232
Molecular Formular: C24H32O6
Molecular Mass: 416.50728
Monoisotopic Mass: 416.21988874
SMILES and InChIs

SMILES:
C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)COC(=O)C)O)C)C
Canonical SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
InChI:
InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1
InChIKey:
PLBHSZGDDKCEHR-LFYFAGGJSA-N

Cite this record

CBID:174232 http://www.chembase.cn/molecule-174232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
IUPAC Traditional name
depo-medrol
2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
Synonyms
21-Acetoxy-11β,17-dihydroxy-6α-methylpregna-1,4-diene-3,20-dione
DepMedalone 40
DepMedalone 80
Depo-Medrone
NSC 48985
U 8210
Urbason Crystal Suspension
Vetacortyl
6α-Methyl Prednisolone 21-Acetate
Depo-medrate
Depo-medrol
Methylprednisolone acetate
CAS Number
53-36-1
PubChem SID
164230142
PubChem CID
5877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.610175  H Acceptors
H Donor LogD (pH = 5.5) 2.0011344 
LogD (pH = 7.4) 2.0011318  Log P 2.0011344 
Molar Refractivity 112.1934 cm3 Polarizability 43.719112 Å3
Polar Surface Area 100.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
192-195°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Mechanism of Action
ACTH antagonist expand Show data source
ACTH secretion inhibitor expand Show data source
Calcium mobilizer expand Show data source
Corticosteroid expand Show data source
Gluconeogenesis promoter expand Show data source
Glycogen deposition inhibitor expand Show data source
Phosphorus mobilizer expand Show data source
Certificate of Analysis
Download expand Show data source
Application(s)
Antiinflammatory expand Show data source
Immunosuppressive expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326030 external link
6α-Methyl Prednisolone 21-Acetate is used as a glucocorticoid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sugihara, N., et al: Am. J. Cardiol., 69, 1475 (1992)
  • • Bracken, M.B., et al.: J. Neurosurg., 89, 699 (1992)
  • • Dammers, J.W.H.H., et al.: Brit. Med. J., 319, 884 (1999).
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PATENTS

PATENTS

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INTERNET

INTERNET

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