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2392-39-4 molecular structure
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disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

ChemBase ID: 312950
Molecular Formular: C22H28FNa2O8P
Molecular Mass: 516.4046242
Monoisotopic Mass: 516.13012127
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@H]([C@@]2(C(=O)COP(=O)([O-])[O-])O)C)C)O)F)C.[Na+].[Na+]
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COP(=O)([O-])[O-])C)C)C.[Na+].[Na+]
InChI:
InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1
InChIKey:
PLCQGRYPOISRTQ-FCJDYXGNSA-L

Cite this record

CBID:312950 http://www.chembase.cn/molecule-312950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
IUPAC Traditional name
disodium (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
Synonyms
Dexamethasone Sodium Phosphate
CAS Number
2392-39-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S4028 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.175686  H Acceptors
H Donor LogD (pH = 5.5) -0.8912381 
LogD (pH = 7.4) -2.0118082  Log P 1.5580037 
Molar Refractivity 111.1224 cm3 Polarizability 43.829224 Å3
Polar Surface Area 147.02 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
IL Receptor expand Show data source
Salt Data
Sodium expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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