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1255-57-8 | Androst-4-en-3-one, 17-[[(4-methylphenyl)sulfonyl]oxy]-, (17β)- (9CI)
CAS No: 1255-57-8 Catalog No: AG000NRE MDL No:
Product Description
Catalog Number:
AG000NRE
Chemical Name:
Androst-4-en-3-one, 17-[[(4-methylphenyl)sulfonyl]oxy]-, (17β)- (9CI)
CAS Number:
1255-57-8
Molecular Formula:
C26H34O4S
Molecular Weight:
442.6108
IUPAC Name:
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
InChI:
InChI=1S/C26H34O4S/c1-17-4-7-20(8-5-17)31(28,29)30-24-11-10-22-21-9-6-18-16-19(27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,16,21-24H,6,9-15H2,1-3H3
InChI Key:
LQBTZXLGHXAZEI-UHFFFAOYSA-N
SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)c1ccc(cc1)C)C)C
NSC Number:
139968
Properties
Complexity:
862
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.218g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
442.614g/mol
Monoisotopic Mass:
442.218g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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