Jatrophane 4

Base Information

• Chemical Name: Jatrophane 4
• CAS No.: 210108-88-6
• Molecular Formula: C39H52O14
• Molecular Weight: 744.82200
• DSSTox Substance ID: DTXSID901098138
• Nikkaji Number: J987.395C
• Wikidata: Q105306487
• Mol file: 210108-88-6.mol

Synonyms:Jatrophane 4;210108-88-6;DTXSID901098138;AKOS040760991;(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,8,13-Tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-6-yl 2-methylpropanoate

Chemical Property of Jatrophane 4

Chemical Property:

• PSA: 198.26000
• LogP: 3.79690
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 744.33570633
• Heavy Atom Count: 53
• Complexity: 1440

Purity/Quality:

98%min ^*data from raw suppliers

Jatrophane4 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)O)OC(=O)C)(C)C
• Isomeric SMILES: C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)O)OC(=O)C)(C)C