Ulipristal - 10mM in DMSO , Progesterone receptor modulator, CAS No.159811-51-5, Progesterone receptor modulator

CAS: 159811-51-5 Cat. No.: U580553 Molecular Weight: 433.58 EC Number: 815-032-8 PubChem CID: 13559281

GRADE & PURITY 10mM in DMSO

Synonyms

ULIPRISTAL [WHO-DD] | 6J5J15Q2X8 | ULIPRISTAL [EMA EPAR] | SCHEMBL545159 | DTXSID501025842 | 19-Norpregna-4,9-diene-3,20-dione, 11-[4-(dimethylamino)phenyl]-17-hydroxy-, (11beta)- | s3081 | (1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-1-hyd

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Ulipristal is a selective SPRM for emergency contraception after an unprotected intercourse or contraceptive failure.
A selective progesterone receptor modulator.

Specifications

Synonyms

ULIPRISTAL [WHO-DD] | 6J5J15Q2X8 | ULIPRISTAL [EMA EPAR] | SCHEMBL545159 | DTXSID501025842 | 19-Norpregna-4, 9-diene-3, 20-dione, 11-[4-(dimethylamino)phenyl]-17-hydroxy-, (11beta)- | s3081 | (1R, 3aS, 3bS, 10R, 11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-1-hyd

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

MODULATOR

Mechanism of action

Progesterone receptor modulator

Product Properties

• ALogP: 2.9

Names and Identifiers

• Canonical Smiles: CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O
• IUPAC Name: (8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• InChIKey: HKDLNTKNLJPAIY-WKWWZUSTSA-N
• 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
• Isomeric 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
• PubChem CID: 13559281
• Molecular Weight: 433.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 20-oxosteroids
• Alternative Parents: 3-oxosteroids 17-hydroxysteroids Dialkylarylamines Aniline and substituted anilines Cyclohexenones Tertiary alcohols Alpha-hydroxy ketones Cyclic alcohols and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 20-oxosteroid - 3-oxosteroid - Hydroxysteroid - 17-hydroxysteroid - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Cyclohexenone - Monocyclic benzene moiety - Benzenoid - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Ketone - Tertiary amine - Cyclic ketone - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 83 mg/mL Water <1 mg/mL Ethanol 14 mg/mL
• Molecular Weight: 433.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 433.262 Da
• Monoisotopic Mass: 433.262 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 877.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1