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Home Other Building Blocks 4'-Demethylpodophyllotoxin

4'-Demethylpodophyllotoxin

CAS No.:
40505-27-9
Catalog Number:
AG003ARU
Molecular Formula:
C21H20O8
Molecular Weight:
400.3787
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Product Description
Catalog Number:
AG003ARU
Chemical Name:
4'-Demethylpodophyllotoxin
CAS Number:
40505-27-9
Molecular Formula:
C21H20O8
Molecular Weight:
400.3787
MDL Number:
MFCD01725607
IUPAC Name:
(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
InChI:
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1
InChI Key:
YVCVYCSAAZQOJI-BTINSWFASA-N
SMILES:
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
UNII:
7N5E50463V
Properties
Complexity:
614  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
400.116g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
400.383g/mol
Monoisotopic Mass:
400.116g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Three new cytotoxic aryltetralin lignans from Sinopodophyllum emodi. Bioorganic & medicinal chemistry letters 20110615
Lignans from Dysosma versipellis with inhibitory effects on prostate cancer cell lines. Journal of natural products 20070201
(-)-Arctigenin as a lead structure for inhibitors of human immunodeficiency virus type-1 integrase. Journal of medicinal chemistry 19960105
Properties