4-[(3S,5S,10R,13R,14S,17S)-5,14-Dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-YL]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-YL]-5H-furan-2-one

Base Information

• Chemical Name: 4-[(3S,5S,10R,13R,14S,17S)-5,14-Dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-YL]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-YL]-5H-furan-2-one
• CAS No.: 32476-67-8
• Deprecated CAS: 127-32-2
• Molecular Formula: C30H46 O8
• Molecular Weight: 534.68
• UNII: 9M3584249U
• DSSTox Substance ID: DTXSID301317267
• Metabolomics Workbench ID: 139742
• Nikkaji Number: J17.777F
• Wikidata: Q27272726
• Mol file: 32476-67-8.mol

Synonyms:periplocymarin

Chemical Property of 4-[(3S,5S,10R,13R,14S,17S)-5,14-Dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-YL]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-YL]-5H-furan-2-one

Chemical Property:

• Melting Point: 148°
• Boiling Point: 690.9±55.0 °C(Predicted)
• PKA: 13.55±0.70(Predicted)
• PSA: 114.68000
• Density: 1.27±0.1 g/cm3(Predicted)
• LogP: 3.25430
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 534.31926842
• Heavy Atom Count: 38
• Complexity: 983

Purity/Quality:

more than 98% ^*data from raw suppliers

Periplocymarin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O
• Isomeric SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O