(Z,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

Base Information

• Chemical Name: (Z,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• CAS No.: 514-49-8
• Molecular Formula: C30H46O3
• Molecular Weight: 454.693
• DSSTox Substance ID: DTXSID101315065
• Metabolomics Workbench ID: 72214
• Nikkaji Number: J15.916F
• Wikidata: Q105290556
• Mol file: 514-49-8.mol

Synonyms:masticadienonic acid

Chemical Property of (Z,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

Chemical Property:

• Vapor Pressure: 2.89E-14mmHg at 25°C
• Refractive Index: 1.541
• Boiling Point: 565.4oC at 760 mmHg
• Flash Point: 309.8oC
• PSA: 54.37000
• Density: 1.06g/cm3
• LogP: 7.60790
• XLogP3: 7.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 454.34469533
• Heavy Atom Count: 33
• Complexity: 894

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
• Isomeric SMILES: C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C