Clerodendrin A

Base Information

• Chemical Name: Clerodendrin A
• CAS No.: 35481-70-0
• Molecular Formula: C31H42O12
• Molecular Weight: 606.658
• DSSTox Substance ID: DTXSID30331718
• Nikkaji Number: J37.176I
• Wikidata: Q27106182
• ChEMBL ID: CHEMBL2269683
• Mol file: 35481-70-0.mol

Synonyms:Clerodendrin A;35481-70-0;CHEBI:3741;[(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate;C09074;CHEMBL2269683;DTXSID30331718;Q27106182

Chemical Property of Clerodendrin A

Chemical Property:

• Boiling Point: 675.1°Cat760mmHg
• Flash Point: 209.9°C
• PSA: 156.42000
• Density: 1.31g/cm³
• LogP: 2.50230
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 12
• Exact Mass: 606.26762677
• Heavy Atom Count: 43
• Complexity: 1240

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C(=O)OC1C(CC2C(C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5C=COC5O4)O)OC(=O)C
• Isomeric SMILES: CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C