Papulacandin D

Base Information

• Chemical Name: Papulacandin D
• CAS No.: 61036-49-5
• Molecular Formula: C31H42O10
• Molecular Weight: 574.6592
• DSSTox Substance ID: DTXSID301098166
• Nikkaji Number: J18.450K
• Wikidata: Q27140031
• Metabolomics Workbench ID: 66029
• ChEMBL ID: CHEMBL4763226

Synonyms:papulacandin A;papulacandin C;papulacandin D;papulacandin E;papulacandins

Chemical Property of Papulacandin D

Chemical Property:

• Boiling Point: 825.5°Cat760mmHg
• Flash Point: 264.3°C
• PSA: 166.14000
• Density: 1.32g/cm³
• LogP: 2.99770
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 574.27779753
• Heavy Atom Count: 41
• Complexity: 961

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: CCC(C)CCC=CC=C(C)C(CC=CC=CC(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O
• Isomeric SMILES: CC[C@H](C)CC/C=C/C=C(\C)/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O

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