Itrocinonide

Base Information

• Chemical Name: Itrocinonide
• CAS No.: 106033-96-9
• Molecular Formula: C29H38 F2 O9
• Molecular Weight: 568.606
• UNII: 2ZW8NEP6PQ
• DSSTox Substance ID: DTXSID50883168
• Wikipedia: Itrocinonide
• Wikidata: Q27255871
• NCI Thesaurus Code: C65994
• ChEMBL ID: CHEMBL2105863
• Mol file: 106033-96-9.mol

Synonyms:Itrocinonide;106033-96-9;Itrocinonide [INN];UNII-2ZW8NEP6PQ;2ZW8NEP6PQ;[(1S)-1-ethoxycarbonyloxyethyl] (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate;SCHEMBL140905;CHEMBL2105863;DTXSID50883168;C29H38F2O9;C29-H38-F2-O9;Q27255871;6.ALPHA.,9-DIFLUORO-11.BETA.,16.ALPHA.,17-TRIHYDROXY-3-OXOANDROSTA-1,4-DIENE-17.BETA.-CARBOXYLIC ACID, ESTER WITH ETHYL (S)-1-HYDROXYETHYL CARBONATE, CYCLIC (R)-16,17-ACETAL WITH BUTYRALDEHYDE;6alpha,9-Difluoro-11beta,16alpha,17-trihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylic acid, ester with ethyl (S)-1-hydroxyethyl carbonate, cyclic (R)-16,17-acetal with butyraldehyde;6alpha,9-Difluoro-11beta,16alpha,17-trihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylic acid, ester with ethyl (S)-1-hydroxyethyl carbonate, cyclic (R)-16,17-acetal with butyraldehyde.

Chemical Property of Itrocinonide

Chemical Property:

• Vapor Pressure: 2.89E-18mmHg at 25°C
• Boiling Point: 625.5°Cat760mmHg
• Flash Point: 332.1°C
• PSA: 117.59000
• Density: 1.32g/cm³
• LogP: 4.25780
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 568.24838911
• Heavy Atom Count: 40
• Complexity: 1140

Purity/Quality:

99.0%min ^*data from raw suppliers

ITROCINONIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)OC(C)OC(=O)OCC)C)O)F)C)F
• Isomeric SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)C=C[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)C(=O)O[C@H](C)OC(=O)OCC)C)O)F)C)F