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4-Bromo 17Beta-Estradiol

CAT: 0572-TRC-B684975-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B684975-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1630-83-7
Synonyms
4-Bromo-estra-1,3,5(10)-triene-3,17β-diol; 4-Bromo-1,3,5(10)-estratriene-3,17β-diol; 4-Bromo-17β-estradiol; 4-Bromo-β-estradiol; 4-Bromoestradiol; NSC 104802
Hazard Statement
No Data Available; UN number: UN3077; Packing Group: III
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4c(Br)c(O)ccc34)[C@@H]1CC[C@@H]2O
Molecular Formula
C18H23BrO2
Molecular Weight
351.28
Shipping Conditions
Room Temperature

Chemical Information

4-Bromo 17b-Estradiol
CAS Number1630-83-7
PubChem CID14334330
IUPAC Name(8R,9S,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC18H23BrO2
Molecular Weight351.3
XLogP4.7
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity414
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4Br)O
InChI
InChI=1S/C18H23BrO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
InChIKey
WSJCDIBESNMSPH-ZHIYBZGJSA-N
Chemical Structure
2D Structure
2D structure of 4-Bromo 17b-Estradiol
CAS: 1630-83-7
CID: 14334330
Formula: C18H23BrO2
MW: 351.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.3
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass350.08814
Monoisotopic Mass350.08814
Topological Polar Surface Area40.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity414
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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