Betamethasone dipropionateProduct ingredient for Betamethasone

Name

Betamethasone dipropionate

Drug Entry

Betamethasone

Betamethasone is a long-acting corticosteroid with immunosuppressive and antiinflammatory properties.¹¹ It can be used topically to manage inflammatory skin conditions such as eczema, and parenterally to manage several disease states including autoimmune disorders.¹¹ Betamethasone has potent glucocorticoid activity and negligible mineralocorticoid activity.¹¹

See full entry for Betamethasone

Accession Number

DBSALT000851

Structure

Similar Structures

Synonyms

Not Available

UNII

826Y60901U

CAS Number

5593-20-4

Weight

Average: 504.595
Monoisotopic: 504.252331694

Chemical Formula

C₂₈H₃₇FO₇

InChI Key

CIWBQSYVNNPZIQ-XYWKZLDCSA-N

InChI

InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

IUPAC Name

2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

SMILES

[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)COC(=O)CC

External Links

PubChem Compound: 45356876
ChemSpider: 20490
BindingDB: 50421892
ChEBI: 31276
ChEMBL: CHEMBL1200384
ZINC: ZINC000004212137
Wikipedia: Betamethasone_dipropionate

Predicted Properties

Property	Value	Source
Water Solubility	0.00462 mg/mL	ALOGPS
logP	3.38	ALOGPS
logP	3.96	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.64	Chemaxon
pKa (Strongest Basic)	-3.4	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	106.97 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	130.05 m³·mol^-1	Chemaxon
Polarizability	53.16 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Betamethasone dipropionateProduct ingredient for Betamethasone

Structure for Betamethasone dipropionate (DBSALT000851)