Shoreic acid

Base Information

• Chemical Name: Shoreic acid
• CAS No.: 21671-00-1
• Molecular Formula: C30H50O4
• Molecular Weight: 474.7156
• ChEMBL ID: CHEMBL479139
• DSSTox Substance ID: DTXSID701317938
• Metabolomics Workbench ID: 137846
• Nikkaji Number: J16.238H
• Wikidata: Q105378332
• Mol file: 21671-00-1.mol

Synonyms:Shoreic acid;21671-00-1;Shoric acid;CHEMBL479139;DTXSID701317938;3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid;HY-N1303;AKOS032961582;FS-9570;CS-0016707;(24R)-20,24-Epoxy-25-hydroxy-3,4-seco-5|A-dammar-4(28)-en-3-oic acid;3-[(3S, 3aR, 5aR, 6S, 7S, 9aR, 9bR)-3-[(2S, 5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6, 9a, 9b-trimethyl-7-prop-1-en-2-yl-1, 2, 3, 3a, 4, 5, 5a, 7, 8, 9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

Chemical Property of Shoreic acid

Chemical Property:

• Melting Point: 102-104 °C
• Boiling Point: 568.3±45.0 °C(Predicted)
• PKA: 4.74±0.10(Predicted)
• PSA: 66.76000
• Density: 1.045±0.06 g/cm3(Predicted)
• LogP: 7.00100
• XLogP3: 7.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 474.37091007
• Heavy Atom Count: 34
• Complexity: 834

Purity/Quality:

98%min ^*data from raw suppliers

Shoreicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C4(CCC(O4)C(C)(C)O)C)C)C
• Isomeric SMILES: CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C