chempirical

Mifepristone

C29H35NO2CAS 84371-65-3429.60 g/mol

Open in Covalent MOL file
HOON
AlcoholAlkeneAlkyneKetoneTertiary amine

Properties

Molecular formula
C29H35NO2
Molar mass
429.60 g/mol
Exact mass
429.2668 Da
Melting point
150 °C
logP
5.41Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
84371-65-3
SMILES
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey
VKHAHZOOUSRJNA-GCNJZUOMSA-N
InChI
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11β,17β)-
  • Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-, (11β,17β)-
  • (11β,17β)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one
  • RU 486
  • RU 38486
  • RU 486-6
  • R 38486
  • Mifegyne
  • Mifestone
  • CDB 2477
  • Mifeprex
  • 17β-Hydroxy-11β-[4-(dimethylamino)-phenyl]-17α-(prop-1-ynyl)-estra-4,9-dien-3-one
  • C 1073
  • VGX 410
  • MTPill
  • Pencrofton

Work with Mifepristone

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

Ulipristal acetate126784-99-463 % similar (5A,11B)-11-[4-(Dimethylamino)phenyl]-5,17-dihydroxy-19-norpregn-9-ene-3,20-dione cyclic bis(1,2-ethanediyl acetal)126690-41-340 % similar Dienogest65928-58-740 % similar Gestrinone16320-04-037 % similar Trimegestone74513-62-536 % similar Methyltrienolone965-93-535 % similar 17β-Hydroxyestra-4,9-dien-3-one6218-29-733 % similar Norethindrone68-22-433 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook