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2375-03-3 molecular structure
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sodium 4-{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-oxoethoxy}-4-oxobutanoate

ChemBase ID: 132337
Molecular Formular: C26H33NaO8
Molecular Mass: 496.52519
Monoisotopic Mass: 496.2073123
SMILES and InChIs

SMILES:
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]2(C1=CC(=O)C=C2)C)O)C)(C(=O)COC(=O)CCC(=O)[O-])O.[Na+]
Canonical SMILES:
[O-]C(=O)CCC(=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.[Na+]
InChI:
InChI=1S/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1
InChIKey:
FQISKWAFAHGMGT-SGJOWKDISA-M

Cite this record

CBID:132337 http://www.chembase.cn/molecule-132337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-{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-oxoethoxy}-4-oxobutanoate
IUPAC Traditional name
sodium 4-{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-oxoethoxy}-4-oxobutanoate
Synonyms
6α-Methyl-11β,17α,21-trihydroxy-1,4-pregnadiene-3,20-dione 21-hemisuccinate
6α-Methylprednisolone 21-hemisuccinate sodium salt
CAS Number
2375-03-3
EC Number
219-156-8
MDL Number
MFCD00152612
PubChem SID
162226614
24896873
PubChem CID
23680530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M3781 external link Add to cart Please log in.
Data Source Data ID
PubChem 23680530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6580515  H Acceptors
H Donor LogD (pH = 5.5) -0.013328462 
LogD (pH = 7.4) -1.495895  Log P 1.8259972 
Molar Refractivity 133.9238 cm3 Polarizability 47.864357 Å3
Polar Surface Area 141.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
lyophilized powder expand Show data source
RTECS
TU4154060 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
61-40 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H351-H360 expand Show data source
GHS Precautionary statements
P201-P281-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M3781 external link
Biochem/physiol Actions
Glucocorticoid with slightly longer half-life than that of prednisolone.
Physical form
Lyophilized containing ~5% phosphate buffer salts.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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