chempirical

Ulipristal acetate

C30H37NO4CAS 126784-99-4475.63 g/mol

Open in Covalent MOL file
OOOON
AlkeneEsterKetoneTertiary amine

Properties

Molecular formula
C30H37NO4
Molar mass
475.63 g/mol
Exact mass
475.2723 Da
Melting point
183–185 °C
logP
5.54Crippen estimate
Polar surface area
63.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4
Stereocentres
R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
126784-99-4
SMILES
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey
OOLLAFOLCSJHRE-ZHAKMVSLSA-N
InChI
InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • 17α-Acetoxy-11β-[4-N,N-dimethylaminophenyl]-19-norpregna-4,9-diene-3,20-dione
  • EllaOne
  • Esmya
  • 17-Acetoxy-11β-[(4-(N,N-dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione
  • 17-Acetyloxy-11β-[(4-(N,N-dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione
  • 17-Acetoxy-11β-[(4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione
  • 19-Norpregna-4,9-diene-3,20-dione, 17-(acetyloxy)-11-[4-(dimethylamino)phenyl]-, (11β)-
  • (11β)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione
  • CDB 2914
  • RTI 3021-012
  • CBD(VA) 2914
  • VA 2914
  • 17α-Acetoxy-11β-(4-dimethylaminophenyl)-19-norpregna-4,9-dien-3,20-dione
  • RU 44675
  • HRP 2000

Work with Ulipristal 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

Mifepristone84371-65-363 % similar Nomegestrol acetate58652-20-344 % similar 17-Acetoxyisopregn-4-ene-3,20-dione17308-02-042 % similar Progesterone acetate302-23-842 % similar Chlormadinone acetate302-22-741 % similar Fluorogestone acetate2529-45-541 % similar Megestrol acetate595-33-541 % similar Medroxyprogesterone acetate71-58-940 % similar

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

Elsewhere

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