-
disodium (1R,2S,10S,11S,13S,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:
133520
-
Molecular Formular:
C22H28FNa2O8P
-
Molecular Mass:
516.4046242
-
Monoisotopic Mass:
516.13012127
-
SMILES and InChIs
SMILES:
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)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-;;/m0../s1
InChIKey:
PLCQGRYPOISRTQ-LWCNAHDDSA-L
-
Cite this record
CBID:133520 http://www.chembase.cn/molecule-133520.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
disodium (1R,2S,10S,11S,13S,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,13S,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
|
Betamethasone 21-phosphate disodium
|
Betnesol
|
Durabetason
|
NSC 90616
|
Steronema
|
Vista-Methasone
|
Betamethasone 21-Phosphate Disodium Salt
|
(11β,16β)-9-Fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)pregna-1,4-diene-3,20-dione Sodium Salt
|
9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-(Dihydrogen Phosphate) Sodium Salt
|
|
|
CAS Number
|
|
EC Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
7
|
H Donor
|
2
|
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
|
4
|
Lipinski's Rule of Five
|
false
|
Acid pKa
|
1.175686
|
DETAILS
DETAILS
Sigma Aldrich
TRC
Sigma Aldrich -
B7652
|
Diagnostic Implications Betamethasone is a corticosteroid with anti-inflammatory and immunosuppressive abilities, used especially where water retention is undesirable. It is applied as a topical cream, ointment, lotion or gel to treat itching (e.g. from eczema). Corticosteroid used to stimulate fetal lung maturation and to decrease the incidence and mortality from intracranial hemorrhage in premature infants |
Toronto Research Chemicals -
B327030
|
A Betamethasone derivative. It is a glucocorticoid steroid with anti-inflammatory and immunosuppressive properties which can be used in treatment of asthma and itching. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Kerns, E., et al.: J. Pharm. Sci., 90, 1838 (2001)
- • Seidler, J., et al.: J. Med. Chem., 46, 4477 (2001)
- • Alsenz, J., et al.: J. Pharm. Sci., 96, 1748 (2001)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent