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144082-89-3 | Estra-1(10),4-diene-2,3-dione, 17-(acetyloxy)-, (17β)- (9CI)
CAS No: 144082-89-3 Catalog No: AG001IVS MDL No:
Product Description
Catalog Number:
AG001IVS
Chemical Name:
Estra-1(10),4-diene-2,3-dione, 17-(acetyloxy)-, (17β)- (9CI)
CAS Number:
144082-89-3
Molecular Formula:
C20H24O4
Molecular Weight:
328.4022
IUPAC Name:
[(8R,9S,13S,14S,17S)-13-methyl-2,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
InChI:
InChI=1S/C20H24O4/c1-11(21)24-19-6-5-16-14-4-3-12-9-17(22)18(23)10-15(12)13(14)7-8-20(16,19)2/h9-10,13-14,16,19H,3-8H2,1-2H3/t13-,14+,16-,19-,20-/m0/s1
InChI Key:
BEXUBTUAAHHKEH-BKRJIHRRSA-N
SMILES:
CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C(=O)C=C12
Properties
Complexity:
686
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
328.167g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.408g/mol
Monoisotopic Mass:
328.167g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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