4-(Hydroxymethyl)benzyl-3beta-cholestanyl succinate

Base Information

• Chemical Name: 4-(Hydroxymethyl)benzyl-3beta-cholestanyl succinate
• CAS No.: 91177-68-3
• Molecular Formula: C₃₉H₆₀O₅
• Molecular Weight: 608.902
• DSSTox Substance ID: DTXSID80919909
• Mol file: 91177-68-3.mol

Synonyms:4-(hydroxymethyl)benzyl-3 beta-cholestanyl succinate;4-HMBCS

Chemical Property of 4-(Hydroxymethyl)benzyl-3beta-cholestanyl succinate

Chemical Property:

• Vapor Pressure: 4.18E-20mmHg at 25°C
• Boiling Point: 692°Cat760mmHg
• Flash Point: 203.5°C
• PSA: 72.83000
• Density: 1.1g/cm³
• LogP: 9.03540
• XLogP3: 10.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 608.44407501
• Heavy Atom Count: 44
• Complexity: 987

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4CO)(CC5=CC=CC=C5)OC(=O)CCC(=O)O)C)C
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@](C4CO)(CC5=CC=CC=C5)OC(=O)CCC(=O)O)C)C

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