3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl 2-hydroxypropanoate

Base Information

• Chemical Name: 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl 2-hydroxypropanoate
• CAS No.: 84893-93-6
• Molecular Formula: C23H38O8
• Molecular Weight: 442.55
• DSSTox Substance ID: DTXSID101005193
• Mol file: 84893-93-6.mol

Synonyms:84893-93-6;DTXSID101005193;LS-90768;3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl 2-hydroxypropanoate

Chemical Property of 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl 2-hydroxypropanoate

Chemical Property:

• Vapor Pressure: 7.66E-17mmHg at 25°C
• Boiling Point: 598.9°Cat760mmHg
• Flash Point: 200°C
• Density: 1.36g/cm³
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 442.25666817
• Heavy Atom Count: 31
• Complexity: 771

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O)O
• Isomeric SMILES: CC(C(=O)OC1[C@@H]2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O)O