Cucurbitacin A

Base Information

• Chemical Name: Cucurbitacin A
• CAS No.: 6040-19-3
• Molecular Formula: C32H46O9
• Molecular Weight: 574.71
• European Community (EC) Number: 683-118-0
• UNII: 83859MTO77
• ChEMBL ID: CHEMBL455518
• DSSTox Substance ID: DTXSID801317236
• Metabolomics Workbench ID: 34408
• Nikkaji Number: J8.336D
• NSC Number: 94743
• Wikidata: Q27106258
• Mol file: 6040-19-3.mol

Synonyms:Cucurbitacin A;6040-19-3;Cucurbitacine A;NSC94743;CHEBI:3940;NSC-94743;83859MTO77;[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate;19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-(hydroxymethyl)-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-;NSC 94743;CucurbitacinA;UNII-83859MTO77;19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-(hydroxymethyl)-, (2beta,9beta,10alpha,16alpha,23E)-;CHEMBL455518;SCHEMBL10307352;DTXSID801317236;HY-N4175;LMST01010103;AKOS040760353;FS-6973;CS-0032364;C08793;Q27106258;19-Norlanosta-5,11,22-trione, 2,16,20,25-tetrahydroxy-9-(hydroxymethyl)-, 25-acetate;[(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate;19-Nor-9.beta.,23-diene-3,11,22-trione, 2.beta.,16.alpha.,20,25-tetrahydroxy-9-(hydroxymethyl)-,25-acetate, (E)-;19-Norlanosta-5,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-(hydroxymethyl)-,(2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-

Chemical Property of Cucurbitacin A

Chemical Property:

• Vapor Pressure: 1.14E-24mmHg at 25°C
• Melting Point: 207-208 °C
• Boiling Point: 731°Cat760mmHg
• PKA: 12.60±0.29(Predicted)
• Flash Point: 229.4°C
• PSA: 158.43000
• Density: 1.27g/cm³
• LogP: 2.47170
• XLogP3: 2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 574.31418304
• Heavy Atom Count: 41
• Complexity: 1230

Purity/Quality:

99%, ^*data from raw suppliers

Cucurbitacin A ^*data from reagent suppliers

Safty Information:

• Pictogram(s): A poison.
• Hazard Codes: A poison.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)CO)C)C)O)O
• Isomeric SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O