(4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Base Information

• Chemical Name: (4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• CAS No.: 561-47-7
• Deprecated CAS: 17660-28-5,18530-66-0,22728-83-2
• Molecular Formula: C35H52O6
• Molecular Weight: 568.7838
• Wikidata: Q105188378
• Mol file: 561-47-7.mol

Synonyms:icterogenin

Chemical Property of (4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Chemical Property:

• Melting Point: 2402 °C
• Boiling Point: 659.4°Cat760mmHg
• PKA: 4.11±0.70(Predicted)
• Flash Point: 199.6°C
• PSA: 100.90000
• Density: 1.16g/cm³
• LogP: 6.90210
• XLogP3: 7.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 568.37638937
• Heavy Atom Count: 41
• Complexity: 1210

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C)C(=O)O)(C)C
• Isomeric SMILES: C/C=C(\C)/C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O)(C)C