chempirical

(5A,11B)-11-[4-(Dimethylamino)phenyl]-5,17-dihydroxy-19-norpregn-9-ene-3,20-dione cyclic bis(1,2-ethanediyl acetal)

C32H45NO6CAS 126690-41-3539.71 g/mol

Open in Covalent MOL file
OOOHOHOON
AcetalAlcoholAlkeneEtherTertiary amine

Properties

Molecular formula
C32H45NO6
Molar mass
539.71 g/mol
Exact mass
539.3247 Da
logP
4.52Crippen estimate
Polar surface area
80.6 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
3

Identifiers

CAS number
126690-41-3
SMILES
CC12CC(C3=C4CCC5(CC4(CCC3C1CCC2(C6(OCCO6)C)O)O)OCCO5)C7=CC=C(C=C7)N(C)C
InChIKey
FBRARNYJAASEAN-UHFFFAOYSA-N
InChI
InChI=1S/C32H45NO6/c1-28-19-24(21-5-7-22(8-6-21)33(3)4)27-23(25(28)11-14-32(28,35)29(2)36-15-16-37-29)9-12-30(34)20-31(13-10-26(27)30)38-17-18-39-31/h5-8,23-25,34-35H,9-20H2,1-4H3

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Work with (5A,11B)-11-[4-(Dimethylamino)phenyl]-5,17-dihydroxy-19-norpregn-9-ene-3,20-dione cyclic bis(1,2-ethanediyl acetal)

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

Mifepristone84371-65-340 % similar Ulipristal acetate126784-99-438 % similar

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

Elsewhere

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