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Estradiol 3-sulfamate

CAT: 0013-GTR19205911-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205911-01Size:1 mg
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Description
Estradiol 3-sulfamate (BLE 00084) is a potent, orally bioavailable inhibitor of estrone sulfatase (ES), exhibiting a K (i) of 73 nM in human placental microsomes. Its application is primarily in breast cancer research, where it is used to study ES inhibition in both in vitro enzymatic assays and in vivo models of hormone-dependent tumors.
CAS Number
172377-52-5
Product Name Alternative
E2MATE, BLE 00084, BLE00084, BLE-00084, Estrogen Receptor, estrogen receptor, estrone sulfatase, EstrogenReceptor, ES-J 995, ES-J995, ES-J-995, Estradiol 3 sulfamate, Estradiol 3sulfamate, Estradiol 3-sulfamate, ERR
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Purity
96.68% (May vary between batches)
Solubility
DMSO:50 mg/mL (142.26 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (5.69 mM)
Smiles
[H][C@@]12CC[C@H] (O) [C@@]1 (C) CC[C@]1 ([H]) c3ccc (OS (N) (=O) =O) cc3CC[C@@]21[H]
Molecular Formula
C18H25NO4S
Molecular Weight
351.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Estradiol sulfamate
CAS Number172377-52-5
PubChem CID6918339
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
Molecular FormulaC18H25NO4S
Molecular Weight351.5
XLogP1.9
Topological Polar Surface Area98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity588
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N
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
InChIKey
YXYXCSOJKUAPJI-ZBRFXRBCSA-N
Chemical Structure
2D Structure
2D structure of Estradiol sulfamate
CAS: 172377-52-5
CID: 6918339
Formula: C18H25NO4S
MW: 351.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.5
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass351.15042945
Monoisotopic Mass351.15042945
Topological Polar Surface Area98 Ų
Heavy Atom Count24
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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