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Episilvestrol

CAS No.:
697235-39-5
Catalog Number:
AG00FF99
Molecular Formula:
C34H38O13
Molecular Weight:
654.6577
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
99%
1 week
United States
$612
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Product Description
Catalog Number:
AG00FF99
Chemical Name:
Episilvestrol
CAS Number:
697235-39-5
Molecular Formula:
C34H38O13
Molecular Weight:
654.6577
MDL Number:
MFCD25541744
IUPAC Name:
methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
InChI:
InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31+,32+,33-,34-/m0/s1
InChI Key:
GVKXFVCXBFGBCD-JRPGFILLSA-N
SMILES:
OCC(C1COC(C(O1)Oc1cc2OC3(C(c2c(c1)OC)(O)C(C(C3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O
Properties
Complexity:
1050  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
9  
Defined Bond Stereocenter Count:
0
Exact Mass:
654.231g/mol
Formal Charge:
0
Heavy Atom Count:
47  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
654.665g/mol
Monoisotopic Mass:
654.231g/mol
Rotatable Bond Count:
11  
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  
Literature
Title Journal
Total synthesis of 2''',5'''-diepisilvestrol and its C1''' epimer: key structure activity relationships at C1''' and C2'''. Journal of natural products 20120824
Isolation and characterization of minor analogues of silvestrol and other constituents from a large-scale re-collection of Aglaia foveolata. Journal of natural products 20101129
Total synthesis of the potent anticancer Aglaia metabolites (-)-silvestrol and (-)-episilvestrol and the active analogue (-)-4'-desmethoxyepisilvestrol. Journal of the American Chemical Society 20090204
Total synthesis of (-)-episilvestrol and (-)-silvestrol. Angewandte Chemie (International ed. in English) 20070101
Silvestrol and episilvestrol, potential anticancer rocaglate derivatives from Aglaia silvestris. The Journal of organic chemistry 20040514
Properties