Ulipristal Acetate
[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular Identity
Ulipristal Acetate
[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID: 130904
Ulipristal acetate is a 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive. It has a role as a contraceptive drug, a progestin and a progesterone receptor modulator. It is a 20-oxo steroid, an acetate ester, a steroid ester, a 3-oxo-Delta(4) steroid and a tertiary amino compound. It is functionally related to an estradiol.
2D Structure
Properties
C30H37NO4
Molecular Formula
475.60
Molecular Weight
g/mol
475.2723
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
63.7
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
5
H-Bond Acceptors
984
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OC(=O)CIsomeric SMILES
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)OC(=O)CSynonyms(20)
Ulipristal acetate126784-99-4EllaEllaOneCDB-2914VA2914YF7V70N02BRTI-3021-012PGL-4001(11beta)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dioneVA-291417-Acetoxy-11-(4-N,N-dimethylaminophenyl)pregna-4,9-diene-3,20-dioneCHEBI:71025DTXSID30155294(11beta)-17-(Acetyloxy)-11-(4-(dimethylamino)phenyl)-19-norpregna-4,9-diene-3,20-dione
Data from PubChem (NCBI)
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