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∆8,9-Dehydro Estrone

CAT: 0572-TRC-D229640-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D229640-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
474-87-3
Synonyms
3-Hydroxyestra-1,3,5(10),8-tetraen-17-one; 8,9-Dehydroestrone; Δ8,9-Dehydroestrone; Δ8-Dehydroestrone; Δ8-Isoequilin
Hazard Statement
May cause cancer.
Purity
>95% (HPLC)
Smiles
C[C@]12CCC3=C(CCc4cc(O)ccc34)[C@@H]1CCC2=O
Molecular Formula
C18 H20 O2
Molecular Weight
268.35
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m0/s1
Additionnal Information
IUPAC name: (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

8,9-Dehydroestrone
CAS Number474-87-3
PubChem CID6451472
IUPAC Name(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC18H20O2
Molecular Weight268.3
XLogP2.4
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity478
SMILES
C[C@]12CCC3=C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m0/s1
InChIKey
OUGSRCWSHMWPQE-WMZOPIPTSA-N
Chemical Structure
2D Structure
2D structure of 8,9-Dehydroestrone
CAS: 474-87-3
CID: 6451472
Formula: C18H20O2
MW: 268.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight268.3
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass268.146329876
Monoisotopic Mass268.146329876
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity478
Isotope Atom Count0
Defined Atom Stereocenter Count2
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

CatalogName
MBS6013710-01?8,9-Dehydro Estrone
271324-01∆8,9-Dehydro estrone
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162389∆8,9-Dehydro Estrone-d4
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CS-O-07823Delta 8,9-Dehydro Estrone
HY-132442S-01∆8,9-Dehydro Estrone-d2
ESS0018-019,11-Dehydro Estrone
CS-O-10087Delta (Δ) -8,9-Dehydro Estrone-d2
AR-E01977-01Delta-9,11-Dehydro Estrone

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