Dexamethasone Sodium Phosphate

C22H28FNa2O8P — CID 16961

IUPACdisodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
SMILESC[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+]
InChIInChI=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
InChIKeyPLCQGRYPOISRTQ-FCJDYXGNSA-L
MW516.40 g/mol
LogP—
Rot. Bonds3

About Dexamethasone Sodium Phosphate

Dexamethasone Sodium Phosphate (PubChem CID 16961) has the molecular formula C22H28FNa2O8P and a molecular weight of 516.40 g/mol. Its IUPAC name is disodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate.

Molecular Properties

Compound NameDexamethasone Sodium Phosphate
PubChem CID16961
Molecular FormulaC22H28FNa2O8P
Molecular Weight516.40 g/mol
Exact Mass516.13
IUPAC Namedisodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
SMILESC[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+]
InChIInChI=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
InChIKeyPLCQGRYPOISRTQ-FCJDYXGNSA-L
XLogP—
TPSA147.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity961

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Dexamethasone
CID 5743
Cortisol
CID 5754
Methylprednisolone
CID 6741
Prednisolone
CID 5755
Fluorometholone
CID 9878
Betamethasone Valerate
CID 16533
Desoximetasone
CID 5311067
Betamethasone
CID 9782
Triamcinolone
CID 31307
Fludrocortisone
CID 31378
Betamethasone Dipropionate
CID 21800
Flumethasone Pivalate
CID 443980

Frequently Asked Questions

What is the IUPAC name of Dexamethasone Sodium Phosphate?
The IUPAC name of Dexamethasone Sodium Phosphate (CID 16961) is disodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate.
What is the SMILES notation for Dexamethasone Sodium Phosphate?
The canonical SMILES for Dexamethasone Sodium Phosphate is 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+].
What is the InChIKey of Dexamethasone Sodium Phosphate?
The InChIKey is PLCQGRYPOISRTQ-FCJDYXGNSA-L. The full InChI is 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.
What are the key properties of Dexamethasone Sodium Phosphate?
Dexamethasone Sodium Phosphate has a molecular weight of 516.40 g/mol, XLogP of not available, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Dexamethasone Sodium Phosphate is sourced from PubChem (CID 16961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).