chempirical

Estra-1,3,5(10)-triene-3,17β-diol 17-acetate

C20H26O3CAS 1743-60-8314.43 g/mol

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OOOH
EsterPhenol

Properties

Molecular formula
C20H26O3
Molar mass
314.43 g/mol
Exact mass
314.1882 Da
Melting point
210 °C
logP
4.18Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
1743-60-8
SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey
QAHOQNJVHDHYRN-SLHNCBLASA-N
InChI
InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

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

Names and synonyms

7 names
  • Estradiol, 17-acetate
  • Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate
  • 17β-Estradiol 17-acetate
  • Estradiol 17-monoacetate
  • 17β-Acetylestradiol
  • β-Estradiol 17-acetate
  • 17β-Acetoxyestra-1,3,5(10)-trien-3-ol

Work with Estra-1,3,5(10)-triene-3,17β-diol 17-acetate

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

Similar compounds

Estradiol cypionate313-06-472 % similar Estradiol valerate979-32-872 % similar Estradiol enanthate4956-37-070 % similar Estradiol50-28-264 % similar 17α-Estradiol57-91-064 % similar Estradiol hemihydrate35380-71-361 % similar Dimenformon dipropionate113-38-258 % similar Estrone53-16-756 % similar

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

Same formula

3,3-(Ethylenedioxy)estra-5(10),9(11)-dien-17-one5571-36-8

Elsewhere

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