HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

HCID 6605
New noteNew reactionRequest quotes
Print preview
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
79-61-8
Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC21C
InChIKey
YNNURTVKPVJVEI-KTPJVQSHSA-N
Molecular formula
C23H28Cl2O5
Average molar mass
455.4 g/mol
Monoisotopic mass
454.1313794

Names & identifiers

Preferred name
[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
IUPAC
[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
English name
DICHLORISONE ACETATE
Molecular formula
C23H28Cl2O5
Molecular weight
455.37

Names & synonyms

Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11b)-9,11-Dichloro-17-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetateC23H28Cl2O5(8xi,10xi,13xi,14xi)-9,11-dichloro-17-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetateorb1310774SCHEMBL22527645DTXSID401000180MFCD00133265AKOS026749851[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateBS-243171, 4-PREGNADIEN-9alpha, 11beta-DICHLORO-17, 21-DIOL-3, 20-DIONE 21-ACETATE
Show more names
Sch 5005DICHLORISONE ACETATEdichlorisone 21-acetateDichlorisone Acetate, 10 mM in DMSO21-Acetyloxy-9,11β-dichloro-17-hydroxypregna-1,4-diene-3,20-dione1, 4-PREGNADIEN-9α, 11β-DICHLORO-17, 21-DIOL-3, 20-DIONE 21-ACETATE9α,11β-Dichloro-17α,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate1,4-PREGNADIEN-9-ALPHA, 11-BETA-DICHLORO-17,21-DIOL-3,20-DIONE 21-ACETATEinhibit,Inhibitor,Dichlorisone,Endogenous Metabolite,Dichlorisone Acetate
[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate

Database identifiers

CAS
79-61-8
PubChem CID
6605
DTXSID
DTXSID401000180

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
80.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
30
Formal charge
0
Complexity
881

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
246 · 246-253 °C (decomp)
alpha
25 · D25 +162° (dioxane)
Boiling point
596.2 · 596.2±50.0 °C(Predicted)
Density
1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.
-20 °C · Store at -20°C
solubility
4.35 mg/mL · DMSO: 4.35 mg/mL (9.55 mM); Water: < 0.1 mg/mL (insoluble)
pka
11.94 · 11.94±0.70(Predicted)
form
Solid
color
White to off-white
FDA UNII
64 FTA4579H · 64FTA4579H
WGK Germany
3 · 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk
3

Chemistry & industry

Applications

Usesantipruretic

Upstream & downstream products

Upstream raw materials

N-ChlorosuccinimideTriamcinolone acetonide 21-acetateDeltacortinene Acetate (Predisolone Acetate IMpurity)

Additional notes

DefinitionChEBI: Dichlorisone is a corticosteroid hormone.

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes