Tingenone

Base Information

• Chemical Name: Tingenone
• CAS No.: 50802-21-6
• Molecular Formula: C₂₈H₃₆O₃
• Molecular Weight: 420.592
• UNII: R35Y6B78ZS
• DSSTox Substance ID: DTXSID401318599
• Nikkaji Number: J10.251B
• Wikidata: Q76009779
• Metabolomics Workbench ID: 133985
• ChEMBL ID: CHEMBL432519
• Mol file: 50802-21-6.mol

Synonyms:(6bS,8aS,11R,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,11,12b,14a-hexamethyl-7,8,8a,11,12,12a,12b,13,14,14a-decahydro-2,10(6bH,9H)-picenedione;20-decarboxy-20-oxocelastrol;maitenin;maitenine;maytenin;tingenin A;tingenon;tingenone

Chemical Property of Tingenone

Chemical Property:

• Vapor Pressure: 3.04E-17mmHg at 25°C
• Melting Point: 203.5°C
• Refractive Index: 1.4700 (estimate)
• Boiling Point: 606.5°C at 760 mmHg
• PKA: 8.71±0.70(Predicted)
• Flash Point: 334.6°C
• PSA: 54.37000
• Density: 1.16g/cm³
• LogP: 6.42190
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 420.26644501
• Heavy Atom Count: 31
• Complexity: 1040

Purity/Quality:

99% ^*data from raw suppliers

TINGENONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
• Isomeric SMILES: C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C