3-Deacetylsalannin

Base Information

• Chemical Name: 3-Deacetylsalannin
• CAS No.: 1110-56-1
• Molecular Formula: C₃₂H₄₂O₈
• Molecular Weight: 554.681
• ChEMBL ID: CHEMBL2270444
• DSSTox Substance ID: DTXSID201316747
• Metabolomics Workbench ID: 124494,127703
• Nikkaji Number: J506.049D
• Wikidata: Q27135767
• Mol file: 1110-56-1.mol

Synonyms:Deacetylsalannin;3-Deacetylsalannin;1110-56-1;CHEBI:67311;DESACETYL SALANNIN;CHEMBL2270444;DTXSID201316747;2H,3H-Cyclopenta[d']naphtho[1,8-bc:2,3-b']difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-, methyl ester, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-;HY-N3698;BDBM50495949;AKOS040761580;AT40291;FS-9395;CS-0024079;Q27135767;(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-8-(furan-3-yl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate;2H,3H-Cyclopenta[d']naphtho[1,8-bc:2,3-b']difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-[(2-methyl-1-oxo-2-butenyl)oxy]-, methyl ester, [2aR-[2a,3,5(E),5a,6,6a,8,9a,10a,10b,10c]]

Chemical Property of 3-Deacetylsalannin

Chemical Property:

• Vapor Pressure: 1.22E-16mmHg at 25°C
• Melting Point: 213～216℃
• Boiling Point: 628°Cat760mmHg
• PKA: 13.99±0.70(Predicted)
• Flash Point: 333.6°C
• PSA: 104.43000
• Density: 1.25g/cm³
• LogP: 4.72020
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 554.28796829
• Heavy Atom Count: 40
• Complexity: 1140

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Deacetylsalannin>85% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)O
• Isomeric SMILES: C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)O
• Uses: 3-Deacetylsalannin, can be found in Neem leaf extract, and has shown to have anti-leishmanial and immunomodulatory activity Leishmania donovani infection.