chempirical

(3β,16α)-3-(Acetyloxy)-16,17-epoxypregn-5-en-20-one

C23H32O4CAS 34209-81-9372.51 g/mol

Open in Covalent MOL file
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AlkeneEpoxideEsterEtherKetone

Properties

Molecular formula
C23H32O4
Molar mass
372.51 g/mol
Exact mass
372.2301 Da
Melting point
156–158 °C
logP
4.22Crippen estimate
Polar surface area
55.9 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2
Stereocentres
S, R, R, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
34209-81-9
SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32C(C)=O)C1
InChIKey
YRLVTBXOGJMZNC-QHKUYLHMSA-N
InChI
InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • Pregn-5-en-20-one, 3-(acetyloxy)-16,17-epoxy-, (3β,16α)-
  • Pregn-5-en-20-one, 16α,17-epoxy-3β-hydroxy-, acetate
  • 3β-Hydroxy-16α,17α-oxidopregn-5-en-20-one acetate
  • 3β-Acetoxy-16α,17-epoxypregnen-5-en-20-one
  • 3β-Acetoxy-16α,17-epoxypregn-5-en-20-one
  • 3β-Acetoxy-16α,17α-epoxypregn-5-en-20-one
  • 16α,17α-Epoxypregnenolone acetate
  • 16α,17α-Epoxy-20-oxopregn-5-en-3β-yl acetate
  • NSC 21455
  • 3β-Acetoxy-16α,17α-epoxypregna-5-dien-20-one

Work with (3β,16α)-3-(Acetyloxy)-16,17-epoxypregn-5-en-20-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

16α,17α-Epoxypregnenolone974-23-273 % similar 3β-Acetoxyandrost-5-en-17-one853-23-663 % similar (3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate114611-53-961 % similar 16-Dehydropregnenolone acetate979-02-260 % similar Pregnenolone acetate1778-02-557 % similar 16α,17α-Epoxyprogesterone1097-51-455 % similar (-)-Cholesteryl acetate604-35-353 % similar Abiraterone acetate154229-18-252 % similar

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

Same formula

17-Acetoxyisopregn-4-ene-3,20-dione17308-02-0 Progesterone acetate302-23-8 Deoxycorticosterone acetate56-47-3

Elsewhere

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