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OBHS

CAT: 0013-GTR19186111-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186111-01Size:25 mg
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Description
OBHS is a small molecule antagonist of estrogen receptor alpha (ERα) . It is used in biochemical and cellular research to study ERα signaling pathways and has been employed in both in vitro assays and in vivo model studies of hormone-dependent processes.
CAS Number
870614-18-9
Field of Research
Metabolism Research
Smiles
S (OC1=CC=CC=C1) (=O) (=O) [C@@H]2[C@]3 (C (=C ([C@] (O3) (C2) [H]) C4=CC=C (O) C=C4) C5=CC=C (O) C=C5) [H]
Molecular Formula
C24H20O6S
Molecular Weight
436.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Phenyl 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CAS Number870614-18-9
PubChem CID11582925
IUPAC Namephenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Molecular FormulaC24H20O6S
Molecular Weight436.5
XLogP3.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity764
SMILES
C1[C@@H]([C@H]2C(=C([C@@H]1O2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)S(=O)(=O)OC5=CC=CC=C5
InChI
InChI=1S/C24H20O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20-,21+,24+/m1/s1
InChIKey
KRJVPVGVFUQQGQ-DPLHUUCSSA-N
Chemical Structure
2D Structure
2D structure of Phenyl 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CAS: 870614-18-9
CID: 11582925
Formula: C24H20O6S
MW: 436.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.5
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass436.09805953
Monoisotopic Mass436.09805953
Topological Polar Surface Area101 Ų
Heavy Atom Count31
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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