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3-O-Benzyl Estrone

CAT: 0572-TRC-B276495-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B276495-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
858-98-0
Synonyms
3-(Phenylmethoxy)-estra-1,3,5(10)-trien-17-one; 3-(Benzyloxy)-estra-1,3,5(10)-trien-17-one; 3-(Benzyloxy)estra-1,3,5(10)-trien-17-one; 3-Benzyloxyestra-1,3,5(10)triene-17-one; 3-O-Benzylestrone; BLE 99049; Estrone 3-Benzyl Ether; Estrone Benzyl Ether;
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
Molecular Formula
C25H28O2
Molecular Weight
360.49
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CAS Number858-98-0
PubChem CID11132151
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC25H28O2
Molecular Weight360.5
XLogP5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity551
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10,15,21-23H,7,9,11-14,16H2,1H3/t21-,22-,23+,25+/m1/s1
InChIKey
MSINETGATWEUAB-AHCIIZGASA-N
Chemical Structure
2D Structure
2D structure of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CAS: 858-98-0
CID: 11132151
Formula: C25H28O2
MW: 360.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.5
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass360.208930132
Monoisotopic Mass360.208930132
Topological Polar Surface Area26.3 Ų
Heavy Atom Count27
Formal Charge0
Complexity551
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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