Ulipristal

C₂₈H₃₅NO₃CAS 159811-51-5433.59 g/mol

Open in Covalent MOL file

Alcohol Alkene Ketone Tertiary amine

Properties

Molecular formula: C₂₈H₃₅NO₃
Molar mass: 433.59 g/mol
Exact mass: 433.2617 Da
logP: 4.97Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3
Stereocentres: R, S, S, R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H413 May cause long lasting harmful effects to aquatic life50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

159811-51-5

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O

InChIKey

HKDLNTKNLJPAIY-WKWWZUSTSA-N

InChI

InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1

Weigh it out

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

Work with Ulipristal

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 acetate126784-99-477 % similar Mifepristone84371-65-372 % similar Gestonorone2137-18-044 % similar (5A,11B)-11-[4-(Dimethylamino)phenyl]-5,17-dihydroxy-19-norpregn-9-ene-3,20-dione cyclic bis(1,2-ethanediyl acetal)126690-41-343 % similar Nomegestrol58691-88-641 % similar 17β-Hydroxyprogesterone604-09-140 % similar 17α-Hydroxyprogesterone68-96-240 % similar Dienogest65928-58-740 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook