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Home > Nitro Compounds > 80082-66-2
80082-66-2 | Estra-1,3,5(10)-trien-17-one,3-(2-hydroxyethoxy)-4-nitro- (9CI)
CAS No: 80082-66-2 Catalog No: AG005OX4 MDL No:
Product Description
Catalog Number:
AG005OX4
Chemical Name:
Estra-1,3,5(10)-trien-17-one,3-(2-hydroxyethoxy)-4-nitro- (9CI)
CAS Number:
80082-66-2
Molecular Formula:
C20H25NO5
Molecular Weight:
359.4162
IUPAC Name:
(8S,9S,13S,14S)-3-(2-hydroxyethoxy)-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
InChI:
InChI=1S/C20H25NO5/c1-20-9-8-13-12-4-6-17(26-11-10-22)19(21(24)25)15(12)3-2-14(13)16(20)5-7-18(20)23/h4,6,13-14,16,22H,2-3,5,7-11H2,1H3/t13-,14+,16+,20+/m1/s1
InChI Key:
LHXXLCRYWVMSTM-URYASSDKSA-N
SMILES:
OCCOc1ccc2c(c1[N+](=O)[O-])CC[C@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
359.173g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
359.422g/mol
Monoisotopic Mass:
359.173g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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