Alpha-Estradiol

C₁₈H₂₄O₂CAS 57-91-0272.39 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₂₄O₂
Molar mass: 272.39 g/mol
Exact mass: 272.1776 Da
Melting point: 221.5 °C
logP: 3.61Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0
Stereocentres: S, S, R, S, Rin SMILES atom order

Hazards

Danger

H350 May cause cancer11.7% of notifiers
H351 Suspected of causing cancer85.7% of notifiers
H360 May damage fertility or the unborn child60.4% of notifiers
H360FD May damage fertility; May damage the unborn child11% of notifiers
H361 Suspected of damaging fertility or the unborn child33.8% of notifiers
H362 May cause harm to breast-fed children55.8% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure11.7% of notifiers

Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P280, P318, P319, P405, P501

Identifiers

CAS number

57-91-0

SMILES

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O

InChIKey

VOXZDWNPVJITMN-SFFUCWETSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all

17α-Estradiol
Estra-1,3,5(10)-triene-3,17-diol, (17α)-
(17α)-Estra-1,3,5(10)-triene-3,17-diol
3,17-Dihydroxyestratriene
3,17α-Dihydroxyoestra-1,3,5(10)-triene
α-Estradiol
Estra-1,3,5(10)-triene-3,17α-diol
1,3,5-Estratriene-3,17α-diol
Epiestradiol
Oestra-1,3,5(10)-triene-3,17α-diol
3,17α-Dihydroxyestra-1,3,5(10)-triene
17α-Oestradiol
17-Epiestradiol
Epiestrol
13β-Methyl-1,3,5(10)-gonatriene-3,17α-diol
Alfatradiol
NSC 20293
MITO 4509
MIGENIX

Work with Alpha-Estradiol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Estradiol hemihydrate35380-71-3Hydrate, diastereomer Estradiol50-28-2Diastereomer

Similar compounds

Estriol50-27-168 % similar Estradiol 17-acetate1743-60-864 % similar 2-Methoxyestradiol362-07-264 % similar Estradiol cypionate313-06-460 % similar Estradiol benzoate50-50-060 % similar Estra-1,3,5(10),16-tetraen-3-ol1150-90-958 % similar Estradiol valerate979-32-858 % similar Estrone53-16-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Estr-5(10)-ene-3,17-dione3962-66-1 9(10)-Dehydronandrolone6218-29-7 (+)-Estr-4-ene-3,17-dione734-32-7

Elsewhere

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