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Estradiol 3-sulfamate

CAS No.:
172377-52-5
Catalog Number:
AG01ENXJ
Molecular Formula:
C18H25NO4S
Molecular Weight:
351.4604
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
99%
1 week
United States
$390
- +
5mg
99%
1 week
United States
$723
- +
10mg
99%
1 week
United States
$1190
- +
20mg
99%
1 week
United States
$2057
- +
Product Description
Catalog Number:
AG01ENXJ
Chemical Name:
Estradiol 3-sulfamate
CAS Number:
172377-52-5
Molecular Formula:
C18H25NO4S
Molecular Weight:
351.4604
MDL Number:
MFCD00947822
IUPAC Name:
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
InChI:
InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1
InChI Key:
YXYXCSOJKUAPJI-ZBRFXRBCSA-N
SMILES:
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)N
UNII:
WO55ODW08Z
Properties
Complexity:
588  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
351.15g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
351.461g/mol
Monoisotopic Mass:
351.15g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Literature
Title Journal
Inhibition of steroid sulfatase decreases endometriosis in an in vivo murine model. Human reproduction (Oxford, England) 20110601
2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity. Journal of medicinal chemistry 20061228
A-ring-substituted estrogen-3-O-sulfamates: potent multitargeted anticancer agents. Journal of medicinal chemistry 20050811
Effect of estradiol sulfamate (ES-J995) on affinity of hemoglobin for oxygen, cardiovascular function and acid-base balance in ovariectomized rats. Experimental and toxicologic pathology : official journal of the Gesellschaft fur Toxikologische Pathologie 20031101
Effects of estradiol and estradiol sulfamate on the liver of ovariectomized or ovariectomized and hypophysectomized rats. The Journal of steroid biochemistry and molecular biology 20020401
Estrogen sulfamates: a new approach to oral estrogen therapy. Reproduction, fertility, and development 20010101
Properties