Pectenolone

Base Information

• Chemical Name: Pectenolone
• CAS No.: 16913-24-9
• Molecular Formula: C40H52 O3
• Molecular Weight: 580.84
• DSSTox Substance ID: DTXSID201347055
• Metabolomics Workbench ID: 28834
• Nikkaji Number: J15.370B
• Wikidata: Q63391667
• Mol file: 16913-24-9.mol

Synonyms:Pectenolone;all-trans-Pectenolone;16913-24-9;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one;SCHEMBL42982;DTXSID201347055;LMPR01070068;Q63391667

Chemical Property of Pectenolone

Chemical Property:

• XLogP3: 10.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 580.39164552
• Heavy Atom Count: 43
• Complexity: 1440

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
• Isomeric SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C