Ecalcidene

Base Information

• Chemical Name: Ecalcidene
• CAS No.: 150337-94-3
• Molecular Formula: C29H45 N O3
• Molecular Weight: 455.67
• UNII: 7RNN0MXE38
• Wikidata: Q27268762
• NCI Thesaurus Code: C74432
• Metabolomics Workbench ID: 36221
• Mol file: 150337-94-3.mol

Synonyms:1-(1,3-dihydroxy-24-oxo-9,10-secochola-5,7,10(19)-trien-24-yl)piperidine;ecalcidene

Chemical Property of Ecalcidene

Chemical Property:

• Boiling Point: 636.2±55.0 °C(Predicted)
• PKA: 14.43±0.40(Predicted)
• Density: 1.10±0.1 g/cm3(Predicted)
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 455.33994430
• Heavy Atom Count: 33
• Complexity: 793

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(=O)N1CCCCC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
• Isomeric SMILES: C[C@@H](CCC(=O)N1CCCCC1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C