Cafestol acetate
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Cafestol acetate
structure -
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CAS No:
81760-48-7
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Formula:
C22H30O4
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Chemical Name:
Cafestol acetate
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Synonyms:
5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol,3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-,7-acetate,(3bS,5aS,7R,8R,10aR,10bS)-;5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol,3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-,α-acetate,[3bS-(3bα,5aβ,7β,8β,10aα,10bβ)]-;5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol,3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-,α-acetate,(3bS,5aS,7R,8R,10aR,10bS)-;Cafestol acetate;Cafestol 17-acetate
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CAS No:
Characteristics
59.67000
4.21010
1.21g/cm3
173 °C
474.6ºC at 760mmHg
240.8ºC
1.578
169.3 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Computed Properties
Molecular Weight:358.5
XLogP3:3.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:358.21440943
Monoisotopic Mass:358.21440943
Topological Polar Surface Area:59.7
Heavy Atom Count:26
Complexity:605
Undefined Atom Stereocenter Count:6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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