Kadsuric acid

Base Information

• Chemical Name: Kadsuric acid
• CAS No.: 62393-88-8
• Molecular Formula: C30H46O4
• Molecular Weight: 0
• NSC Number: 330514
• DSSTox Substance ID: DTXSID50419527
• Wikidata: Q72486803
• Metabolomics Workbench ID: 125920
• ChEMBL ID: CHEMBL1976802
• Mol file: 62393-88-8.mol

Synonyms:KADSURIC ACID;62393-88-8;NSC330514;(Z,6R)-6-[(3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid;CHEMBL1976802;DTXSID50419527;AKOS032948131;NSC-330514

Chemical Property of Kadsuric acid

Chemical Property:

• Vapor Pressure: 3.01E-16mmHg at 25°C
• Boiling Point: 606°C at 760 mmHg
• Flash Point: 334.3°C
• PSA: 74.60000
• Density: 1.07g/cm³
• LogP: 7.65970
• XLogP3: 8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 470.33960994
• Heavy Atom Count: 34
• Complexity: 898

Purity/Quality:

99.5% ^*data from raw suppliers

Kadsuricacid ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C
• Isomeric SMILES: C[C@H](CC/C=C(/C)\C(=O)O)C1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C