Isoceanothic acid

Base Information

• Chemical Name: Isoceanothic acid
• CAS No.: 2739-72-2
• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.692
• DSSTox Substance ID: DTXSID001099246
• Wikidata: Q27136061

Synonyms:isoceanothic acid;CHEBI:67592;DTXSID001099246;2739-72-2;Q27136061;(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid;(1S,2R,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid;(3beta,3'alpha,4alpha,4'beta,5beta,8alpha,9beta,10alpha,13alpha,14beta,15beta)-Tetrahydro-4'-hydroxy-4,5',5',9-tetramethyl-15-(1-methylethenyl)-3'H-cyclopent[3,4]-18-norandrost-3-ene-3',13-dicarboxylic acid

Chemical Property of Isoceanothic acid

Chemical Property:

• XLogP3: 7.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 486.33452456
• Heavy Atom Count: 35
• Complexity: 970

Purity/Quality:

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
• Isomeric SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@H](C5(C)C)O)C(=O)O)C)C)C(=O)O

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