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351416-47-2 | (1R,5S,7S)-rel-5-benzoyl-4-hydroxy-6,6-dimethyl-1,3,7-tris(3-methyl-2-buten-1-yl)-bicyclo[3.3.1]non-3-ene-2,9-dione
CAS No: 351416-47-2 Catalog No: AG01EQ78 MDL No:
Product Description
Catalog Number:
AG01EQ78
Chemical Name:
(1R,5S,7S)-rel-5-benzoyl-4-hydroxy-6,6-dimethyl-1,3,7-tris(3-methyl-2-buten-1-yl)-bicyclo[3.3.1]non-3-ene-2,9-dione
CAS Number:
351416-47-2
Molecular Formula:
C33H42O4
Molecular Weight:
502.6842
IUPAC Name:
(1R,5R,7S)-1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
InChI:
InChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(19-18-23(5)6)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)27(34)24-12-10-9-11-13-24/h9-15,18,25,35H,16-17,19-20H2,1-8H3/t25-,32+,33-/m0/s1
InChI Key:
SYKFHCWMZKYPEA-RFQWPUQQSA-N
SMILES:
CC(=CC[C@@]12C[C@H](CC=C(C)C)C([C@](C2=O)(C(=C(C1=O)CC=C(C)C)O)C(=O)c1ccccc1)(C)C)C
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
502.308g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
502.695g/mol
Monoisotopic Mass:
502.308g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
Literature
| Title | Journal |
|---|---|
| Total synthesis of (±)-7-epi-nemorosone. | Organic letters 20120406 |
| The anti-cancer agent nemorosone is a new potent protonophoric mitochondrial uncoupler. | Mitochondrion 20110301 |
| Microarray analysis of nemorosone-induced cytotoxic effects on pancreatic cancer cells reveals activation of the unfolded protein response (UPR). | British journal of pharmacology 20110301 |
| Cytotoxic activity of nemorosone in human MCF-7 breast cancer cells. | Canadian journal of physiology and pharmacology 20110101 |
| Antiretroviral activity of two polyisoprenylated acylphloroglucinols, 7-epi-nemorosone and plukenetione A, isolated from Caribbean propolis. | International journal of clinical pharmacology and therapeutics 20101001 |
| Fragmentation pathways of polycyclic polyisoprenylated benzophenones and degradation profile of nemorosone by multiple-stage tandem mass spectrometry. | Journal of the American Society for Mass Spectrometry 20090901 |
| Identification of a bioactive compound isolated from Brazilian propolis type 6. | Bioorganic & medicinal chemistry 20090715 |
| Cytotoxic activity of nemorosone in neuroblastoma cells. | Journal of cellular and molecular medicine 20081201 |
| The contribution of plukenetione A to the anti-tumoral activity of Cuban propolis. | Bioorganic & medicinal chemistry 20081115 |
| [Hormone therapy for breast cancer]. | Nihon rinsho. Japanese journal of clinical medicine 20070628 |
| A new synthetic approach to the polycyclic polyprenylated acylphloroglucinols. | Organic letters 20031127 |
| A multidisciplinary approach to the study of the fluminense vegetation. | Anais da Academia Brasileira de Ciencias 20020301 |
| Polyisoprenylated benzophenones in cuban propolis; biological activity of nemorosone. | Zeitschrift fur Naturforschung. C, Journal of biosciences 20020101 |
| Nemorosone, the major constituent of floral resins of Clusia rosea. | Phytochemistry 20010501 |
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