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Estradiol 3-Propyl Ether

CAT: 0572-TRC-E888935-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E888935-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22034-63-5
Synonyms
(17β)-3-Propoxyestra-1,3,5(10)-trien-17-ol, Estra-1,3,5(10)-trien-17β-ol, 3-propoxy- (8CI); (17β)-3-Propoxyestra-1,3,5(10)-trien-17-ol; Estradiol 3-propyl ether
Hazard Statement
Suspected of causing cancer.
Smiles
CCCOc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1
Molecular Formula
C21 H30 O2
Molecular Weight
314.46
InChI
InChI=1S/C21H30O2/c1-3-12-23-15-5-7-16-14(13-15)4-6-18-17(16)10-11-21(2)19(18)8-9-20(21)22/h5,7,13,17-20,22H,3-4,6,8-12H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
Additionnal Information
IUPAC name: (8R,9S,13S,14S,17S)-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Estradiol 3-propyl ether
CAS Number22034-63-5
PubChem CID68569
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Molecular FormulaC21H30O2
Molecular Weight314.5
XLogP3.9
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity422
SMILES
CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C
InChI
InChI=1S/C21H30O2/c1-3-12-23-15-5-7-16-14(13-15)4-6-18-17(16)10-11-21(2)19(18)8-9-20(21)22/h5,7,13,17-20,22H,3-4,6,8-12H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey
OKWLCMYNQNHQSR-MJCUULBUSA-N
Chemical Structure
2D Structure
2D structure of Estradiol 3-propyl ether
CAS: 22034-63-5
CID: 68569
Formula: C21H30O2
MW: 314.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass314.224580195
Monoisotopic Mass314.224580195
Topological Polar Surface Area29.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity422
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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Alternative Products

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