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OBHSA

CAT: 0931-T77724-07Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T77724-07Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1404508-27-5
Target
Ligands for Target Protein for PROTAC, Estrogen Receptor/ERR, Apoptosis, Estrogen/progestogen Receptor
Related Pathways
PROTAC, Endocrinology/Hormones, Apoptosis
Bioactivity
OBHSA (Oxabicycloheptane sulfonamide) is a novel selective estrogen receptor depressant (SERD) that can be used to study breast cancer.
Smiles
S(N(CC(F)(F)F)C1=CC=C(OC)C=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
C27H24F3NO6S
Molecular Weight
547.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CAS Number1404508-27-5
PubChem CID71477545
IUPAC Name(1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Molecular FormulaC27H24F3NO6S
Molecular Weight547.5
XLogP4.1
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity958
SMILES
COC1=CC=C(C=C1)N(CC(F)(F)F)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O3)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H24F3NO6S/c1-36-21-12-6-18(7-13-21)31(15-27(28,29)30)38(34,35)23-14-22-24(16-2-8-19(32)9-3-16)25(26(23)37-22)17-4-10-20(33)11-5-17/h2-13,22-23,26,32-33H,14-15H2,1H3/t22-,23+,26+/m1/s1
InChIKey
SCNJQFZSGJGVDA-UMFSSWHCSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CAS: 1404508-27-5
CID: 71477545
Formula: C27H24F3NO6S
MW: 547.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.5
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass547.12764315
Monoisotopic Mass547.12764315
Topological Polar Surface Area105 Ų
Heavy Atom Count38
Formal Charge0
Complexity958
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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