Erythrodiol 3-palmitate

Base Information

• Chemical Name: Erythrodiol 3-palmitate
• CAS No.: 19833-13-7
• Molecular Formula: C46H80O3
• Molecular Weight: 681.12600
• DSSTox Substance ID: DTXSID001246471
• Nikkaji Number: J126.626H
• Wikidata: Q105380775
• Mol file: 19833-13-7.mol

Synonyms:Erythrodiol 3-palmitate;19833-13-7;Erythrodiol 3-O-palmitate;[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate;CHEBI:176289;DTXSID001246471;HY-N3862;AKOS032962200;FS-9519;Olean-12-ene-3,28-diol, 3-palmitate;CS-0024354;Palmitic acid, 28-hydroxyolean-12-en-3-yl ester;Olean-12-ene-3,28-diol, 3-hexadecanoate, (3beta)-

Chemical Property of Erythrodiol 3-palmitate

Chemical Property:

• PSA: 46.53000
• LogP: 13.17350
• XLogP3: 15.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 17
• Exact Mass: 680.61074641
• Heavy Atom Count: 49
• Complexity: 1140

Purity/Quality:

98%min ^*data from raw suppliers

Erythrodiol3-palmitate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C