chempirical

3,3-(Ethylenedioxy)estra-5(10),9(11)-dien-17-one

C20H26O3CAS 5571-36-8314.43 g/mol

Open in Covalent MOL file
OOO
AcetalAlkeneEtherKetone

Properties

Molecular formula
C20H26O3
Molar mass
314.43 g/mol
Exact mass
314.1882 Da
logP
3.94Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
5571-36-8
SMILES
C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1
InChIKey
XUOQKQRMICQUQC-AOIWGVFYSA-N
InChI
InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
  • Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(ethylene acetal)
  • Spiro[3H-cyclopenta[a]phenanthrene-3,2′-[1,3]dioxolane], estra-5(10),9(11)-diene-3,17-dione deriv.
  • Ethylene deltenone

Work with 3,3-(Ethylenedioxy)estra-5(10),9(11)-dien-17-one

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

Estra-4,9-diene-3,17-dione5173-46-638 % similar (+)-Estr-4-ene-3,17-dione734-32-734 % similar Estr-5(10)-ene-3,17-dione3962-66-134 % similar Dehydroepiandrosterone53-43-033 % similar 3β-Acetoxyandrost-5-en-17-one853-23-633 % similar Androstenedione63-05-833 % similar 9α-Hydroxyandrost-4-ene-3,17-dione560-62-332 % similar 4-Dehydroepiandrosterone571-44-832 % similar

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

Same formula

Estra-1,3,5(10)-triene-3,17β-diol 17-acetate1743-60-8

Elsewhere

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