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Equilenin

CAT: 0931-T19776-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T19776-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
517-09-9
Target
Endogenous Metabolite
Related Pathways
Metabolism
Purity
0.994
Bioactivity
Equilenin (E 400), a natural estrogen, is a specific fluorescent probe for steroid-protein interactions in sex steroid-binding proteins and has a high binding affinity for sex steroid-binding proteins (SBPs) Equilenin is an endocrine disruptor and can be used in the study of breast cancer.
Smiles
C[C@@]12[C@](C=3C(=C4C(=CC3)C=C(O)C=C4)CC1)(CCC2=O)[H]
Molecular Formula
C18H18O2
Molecular Weight
266.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Equilenin

Equilenin is a 3-hydroxy steroid that is estrone which carries two double bonds at positions 6 and 8. It is found in the urine of pregnant mare's and extensively used for estrogen replacement therapy in postmenopausal women. It has a role as an antioxidant and a mammalian metabolite. It is a 17-oxo steroid and a 3-hydroxy steroid.

CAS Number517-09-9
PubChem CID444865
IUPAC Name(13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC18H18O2
Molecular Weight266.3
XLogP3.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity418
SMILES
C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKey
PDRGHUMCVRDZLQ-WMZOPIPTSA-N
Chemical Structure
2D Structure
2D structure of Equilenin
CAS: 517-09-9
CID: 444865
Formula: C18H18O2
MW: 266.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.3
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass266.130679813
Monoisotopic Mass266.130679813
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity418
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

Related Products

CatalogName
T11219-01Equisetin
T13684-01Equilin

Alternative Products

CatalogName
TRC-E592400-1MGEquilenin
TRC-E592402-5MGEquilenin-d3
RM-E201224-01Equilenin Sulfate
RM-E201222-0117α-Dihydro Equilenin
TRC-D448960-25MG17b-Dihydro Equilenin
TRC-D448960-2.5MG17Beta-Dihydro Equilenin
RM-E201223-01Equilenin Impurity 23
TRC-D448955-0.5MG17a-Dihydro Equilenin
sc-47133317β-Dihydro equilenin
TRC-D448955-5MG17Alpha-Dihydro Equilenin

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