CAS 91998-04-8 | 3-Heptanone, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy- | CAS Number 91998-04-8

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91998-04-8 | 3-Heptanone, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-

CAS No: 91998-04-8 Catalog No: AG006GC8 MDL No:

Product Description

Catalog Number:

AG006GC8

Chemical Name:

3-Heptanone, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-

CAS Number:

91998-04-8

Molecular Formula:

C23H30O6

Molecular Weight:

402.4807

IUPAC Name:

1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyheptan-3-one

InChI:

InChI=1S/C23H30O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h7-8,11-14,18,24H,5-6,9-10,15H2,1-4H3

InChI Key:

NDVBVCMOGVYWMV-UHFFFAOYSA-N

SMILES:

COc1ccc(cc1OC)CCC(CC(=O)CCc1ccc(c(c1)OC)OC)O

Properties

Complexity:

470

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

402.204g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

402.487g/mol

Monoisotopic Mass:

402.204g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.4

Literature

Title	Journal
Antitumor agents. 250. Design and synthesis of new curcumin analogues as potential anti-prostate cancer agents.	Journal of medicinal chemistry 20060629
Antitumor agents. 217. Curcumin analogues as novel androgen receptor antagonists with potential as anti-prostate cancer agents.	Journal of medicinal chemistry 20021107