Pterisolic acid B

Base Information

• Chemical Name: Pterisolic acid B
• CAS No.: 1401419-86-0
• Molecular Formula: C20H26O4
• Molecular Weight: 330.42
• DSSTox Substance ID: DTXSID901184460
• Mol file: 1401419-86-0.mol

Synonyms:Pterisolic acid B;1401419-86-0;(1S,3S,4S,5R,9R,13R)-3-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid;DTXSID901184460;AKOS032961922;FS-9498;Kaura-9(11),16-dien-18-oic acid, 6-hydroxy-15-oxo-, (4alpha,6alpha)-

Chemical Property of Pterisolic acid B

Chemical Property:

• Boiling Point: 536.6±50.0 °C(Predicted)
• PKA: 4.52±0.60(Predicted)
• PSA: 74.60000
• Density: 1.25±0.1 g/cm3(Predicted)
• LogP: 3.11000
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 330.18310931
• Heavy Atom Count: 24
• Complexity: 692

Purity/Quality:

95.0% ^*data from raw suppliers

PterisolicacidB ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCCC(C1C(CC34C2=CCC(C3)C(=C)C4=O)O)(C)C(=O)O
• Isomeric SMILES: C[C@@]12CCC[C@@]([C@H]1[C@H](C[C@]34C2=CC[C@H](C3)C(=C)C4=O)O)(C)C(=O)O

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