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Estrone O-sulfamate

CAT: 0013-GTR19212762-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212762-01Size:1 mg
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Description
Estrone 3-O-sulfamate is a potent and selective steroid sulfatase (STS) inhibitor, demonstrating nanomolar IC50 values in both placental microsomes and MCF-7 cell assays. This compound is a valuable research tool for investigating STS-dependent pathways in cancer research, including in vitro and in vivo models of hormone-dependent malignancies.
CAS Number
148672-09-7
Product Name Alternative
Estrone 3-O-sulfamate, Estrone O-sulfamate, STS
Field of Research
Pharmacology & Drug Discovery
Purity
99.86% (May vary between batches)
Solubility
DMSO:55 mg/mL (157.39 mM)
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] (C=4C (CC3) =CC (OS (N) (=O) =O) =CC4) (CC1) [H]) [H]) (CCC2=O) [H]
Molecular Formula
C18H23NO4S
Molecular Weight
349.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Emate

a steroid sulfatase inhibitor

CAS Number148672-09-7
PubChem CID127676
IUPAC Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
Molecular FormulaC18H23NO4S
Molecular Weight349.4
XLogP2.4
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity627
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)N
InChI
InChI=1S/C18H23NO4S/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/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
InChIKey
RVKFQAJIXCZXQY-CBZIJGRNSA-N
Chemical Structure
2D Structure
2D structure of Emate
CAS: 148672-09-7
CID: 127676
Formula: C18H23NO4S
MW: 349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass349.13477939
Monoisotopic Mass349.13477939
Topological Polar Surface Area94.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity627
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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