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Alpha-Estradiol

CAT: 0127-BUP16697-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16697-02Size:500 mg
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CAS Number
57-91-0
Synonyms
Alfatradiol, 17a-Estradiol, Epiestrol, Epiestradiol
Purity
=98%
Smiles
C[C@@]12[C@]([C@]3([C@@](C=4C(CC3)=CC(O)=CC4)(CC1)[H])[H])(CC[C@H]2O)[H]

Chemical Information

alpha-Estradiol

17alpha-estradiol is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It has a role as a geroprotector and an estrogen. It is an estradiol, a 17alpha-hydroxy steroid and a 3-hydroxy steroid.

CAS Number57-91-0
PubChem CID68570
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC18H24O2
Molecular Weight272.4
XLogP4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity382
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
InChIKey
VOXZDWNPVJITMN-SFFUCWETSA-N
Chemical Structure
2D Structure
2D structure of alpha-Estradiol
CAS: 57-91-0
CID: 68570
Formula: C18H24O2
MW: 272.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass272.177630004
Monoisotopic Mass272.177630004
Topological Polar Surface Area40.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity382
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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