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126291-42-7 | Estra-1,3,5(10)-trien-17-one, 4-bromo-3-methoxy-2-nitro- (9CI)
CAS No: 126291-42-7 Catalog No: AG000SHW MDL No:
Product Description
Catalog Number:
AG000SHW
Chemical Name:
Estra-1,3,5(10)-trien-17-one, 4-bromo-3-methoxy-2-nitro- (9CI)
CAS Number:
126291-42-7
Molecular Formula:
C19H22BrNO4
Molecular Weight:
408.2863
IUPAC Name:
(8R,9S,13S,14S)-4-bromo-3-methoxy-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
InChI:
InChI=1S/C19H22BrNO4/c1-19-8-7-10-11(14(19)5-6-16(19)22)3-4-12-13(10)9-15(21(23)24)18(25-2)17(12)20/h9-11,14H,3-8H2,1-2H3/t10-,11+,14-,19-/m0/s1
InChI Key:
IWZBTBVKRYVUAZ-VNXHFNNKSA-N
SMILES:
COc1c(cc2c(c1Br)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)[N+](=O)[O-]
Properties
Complexity:
578
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
407.073g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.292g/mol
Monoisotopic Mass:
407.073g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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