Alclometasone dipropionateProduct ingredient for Alclometasone

Name

Alclometasone dipropionate

Drug Entry

Alclometasone

Alclometasone is synthetic glucocorticoid steroid for topical use in dermatology as anti-inflammatory, antipruritic, antiallergic, antiproliferative and vasoconstrictive agent.

See full entry for Alclometasone

Accession Number

DBSALT000893

Structure

Similar Structures

Synonyms

7alpha-chloro-11beta,17,21-trihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate / Alclometasone 17,21-dipropionate / Alclometasone dipropionate

External IDs

Sch 22219

UNII

S56PQL4N1V

CAS Number

66734-13-2

Weight

Average: 521.05
Monoisotopic: 520.2227812

Chemical Formula

C₂₈H₃₇ClO₇

InChI Key

DJHCCTTVDRAMEH-DUUJBDRPSA-N

InChI

InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1

IUPAC Name

2-[(1R,2R,3aS,3bS,4R,9aR,9bS,10S,11aS)-4-chloro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1-(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl propanoate

SMILES

[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C

External Links

KEGG Drug: D01820
PubChem Compound: 636374
ChemSpider: 552169
ChEBI: 31184
ChEMBL: CHEMBL1200989
ZINC: ZINC000004172330
PharmGKB: PA164747650
Wikipedia: Alclometasone_dipropionate

Predicted Properties

Property	Value	Source
Water Solubility	0.00281 mg/mL	ALOGPS
logP	3.28	ALOGPS
logP	3.97	Chemaxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.8	Chemaxon
pKa (Strongest Basic)	-2.9	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	135.17 m³·mol^-1	Chemaxon
Polarizability	54.91 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

Alclometasone dipropionateProduct ingredient for Alclometasone

Structure for Alclometasone dipropionate (DBSALT000893)