(11α,16α)-16,17-Epoxy-11-hydroxypregn-4-ene-3,20-dione

C21H28O4CAS 19427-36-2344.45 g/mol

Open in Covalent MOL file
OOOOH
AlcoholAlkeneEpoxideEtherKetone

Properties

Molecular formula
C21H28O4
Molar mass
344.45 g/mol
Exact mass
344.1988 Da
Melting point
238–238.5 °C
logP
2.83Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
S, R, S, S, R, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
19427-36-2
SMILES
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]12C
InChIKey
XPOFTPYDSZJRKX-VOVZHTNUSA-N
InChI
InChI=1S/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1

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

Names and synonyms

7 names
  • Pregn-4-ene-3,20-dione, 16,17-epoxy-11-hydroxy-, (11α,16α)-
  • Pregn-4-ene-3,20-dione, 16α,17-epoxy-11α-hydroxy-
  • Progesterone, 16α,17-epoxy-11α-hydroxy-
  • 11α-Hydroxy-16α,17α-epoxypregn-4-ene-3,20-dione
  • 11α-Hydroxy-16α,17α-oxidoprogesterone
  • 16α,17-Epoxy-11α-hydroxypregn-4-ene-3,20-dione
  • 11α-Hydroxy-16α,17-epoxyprogesterone

Work with (11α,16α)-16,17-Epoxy-11-hydroxypregn-4-ene-3,20-dione

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

16Alpha,17alpha-Epoxyprogesterone1097-51-470 % similar Cortisol50-23-757 % similar Hydrocortisone acetate50-03-357 % similar 11α-Hydroxyprogesterone80-75-156 % similar Algestone acetophenide24356-94-353 % similar Algestone595-77-753 % similar Psi 352707-13C,D31256490-46-653 % similar Hydrocortisone 17-butyrate13609-67-153 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Oxodehydroepiandrosterone 3-acetate1449-61-2 21-Deoxycortisone1882-82-2 Deprodone20423-99-8 Polyoxypropylene(2.2)-2,2-bis(4-hydroxyphenyl)propane37353-75-6

Elsewhere

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