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3-O-Methyl Estrone

CAT: 0572-TRC-M304710-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M304710-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1624-62-0
Synonyms
Estrone 3-Methyl Ether
Hazard Statement
Suspected of causing cancer; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1
Molecular Formula
C19 H24 O2
Molecular Weight
284.39
InChI
InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
Additionnal Information
IUPAC name: (8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(+)-Estrone 3-methyl ether

RN given refers to cpd with unspecified isomeric designation; structure

CAS Number1624-62-0
PubChem CID92895
IUPAC Name(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC19H24O2
Molecular Weight284.4
XLogP3.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity431
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKey
BCWWDWHFBMPLFQ-VXNCWWDNSA-N
Chemical Structure
2D Structure
2D structure of (+)-Estrone 3-methyl ether
CAS: 1624-62-0
CID: 92895
Formula: C19H24O2
MW: 284.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.4
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass284.177630004
Monoisotopic Mass284.177630004
Topological Polar Surface Area26.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity431
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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