3-Epi-Isocucurbitacin B

Base Information

• Chemical Name: 3-Epi-Isocucurbitacin B
• CAS No.: 89647-62-1
• Molecular Formula: C32H46O8
• Molecular Weight: 558.7028
• Nikkaji Number: J1.281.276K,J1.281.278G
• Wikidata: Q105312380
• ChEMBL ID: CHEMBL4740337
• Mol file: 89647-62-1.mol

Synonyms:3-epi-Isocucurbitacin;3-Epi-Isocucurbitacin B;89647-62-1;CHEMBL4740337;Dihydro-3-epi-isocucurbitacin B;SCHEMBL10307350;AKOS040763064;NSC 359240

Chemical Property of 3-Epi-Isocucurbitacin B

Chemical Property:

• Vapor Pressure: 8.26E-23mmHg at 25°C
• Melting Point: 95 °C
• Boiling Point: 702.4°Cat760mmHg
• PKA: 12.59±0.29(Predicted)
• Flash Point: 219.9°C
• PSA: 138.20000
• Density: 1.23g/cm³
• LogP: 3.49930
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 558.31926842
• Heavy Atom Count: 40
• Complexity: 1210

Purity/Quality:

99%+, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

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(=O)C(C4(C)C)O)C)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]3CC(=O)[C@@H](C4(C)C)O)C)C)C)O)O