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161043-67-0 | Cholesta-1,14-dien-3-one, 7-(acetyloxy)-21,23:24,25-diepoxy-21-methoxy-4,4,8-trimethyl-, (5α,7α,13α,17α,20S,21S,23R,24S)- (9CI)
CAS No: 161043-67-0 Catalog No: AG001VLT MDL No:
Product Description
Catalog Number:
AG001VLT
Chemical Name:
Cholesta-1,14-dien-3-one, 7-(acetyloxy)-21,23:24,25-diepoxy-21-methoxy-4,4,8-trimethyl-, (5α,7α,13α,17α,20S,21S,23R,24S)- (9CI)
CAS Number:
161043-67-0
IUPAC Name:
[(5R,7R,9R,10R,13S,17R)-17-[(2S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
InChI:
InChI=1S/C33H48O6/c1-18(34)37-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(38-28(19)36-9)27-30(4,5)39-27/h11,13,15,19-21,23-24,26-28H,10,12,14,16-17H2,1-9H3/t19?,20-,21?,23-,24+,26-,27?,28+,31+,32-,33?/m1/s1
InChI Key:
OTQGYKHVZJRPCB-ZPOFDBNXSA-N
Properties
Complexity:
1140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
540.345g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
540.741g/mol
Monoisotopic Mass:
540.345g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
74.4A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
Literature
| Title | Journal |
|---|---|
| NF-kappaB inhibitors from Brucea javanica exhibiting intracellular effects on reactive oxygen species. | Anticancer research 20100901 |
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