Telapristone acetate , Progesterone receptor modulator, CAS No.198414-31-2, Progesterone receptor modulator

CAS: 198414-31-2 Cat. No.: T671037 Molecular Weight: 505.6

Synonyms

Telapristone acetate | Q7695644 | 17alpha-Acetoxy-11beta-(4-(dimethylamino)phenyl)-21-methoxy-19-norpregna-4,9-dien-3,20-dione | 1K9EYK92PQ | DTXSID60173587 | CDB-4124 | 19-Norpregna-4,9-diene-3,20-dione, 17-(acetyloxy)-11-(4-(dimethylamino)phenyl)-21-met

Storage

Room temperature

Specifications

Synonyms

Telapristone acetate | Q7695644 | 17alpha-Acetoxy-11beta-(4-(dimethylamino)phenyl)-21-methoxy-19-norpregna-4, 9-dien-3, 20-dione | 1K9EYK92PQ | DTXSID60173587 | CDB-4124 | 19-Norpregna-4, 9-diene-3, 20-dione, 17-(acetyloxy)-11-(4-(dimethylamino)phenyl)-21-met

Storage

Room temperature

Action Type

MODULATOR

Mechanism of action

Progesterone receptor modulator

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: CC(=O)OC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC
• IUPAC Name: [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• InChIKey: JVBGZFRPTRKSBB-MJBQOYBXSA-N
• INCHI: 1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1
• Isomeric SMILES: CC(=O)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)C(=O)COC
• Molecular Weight: 505.6
• Reaxy-Rn: 11344751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11344751&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: 20-oxosteroids 3-oxosteroids Dialkylarylamines Aniline and substituted anilines Cyclohexenones Alpha-acyloxy ketones Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkyl ethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 20-oxosteroid - Steroid ester - 3-oxosteroid - Oxosteroid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Cyclohexenone - Alpha-acyloxy ketone - Benzenoid - Monocyclic benzene moiety - Cyclic ketone - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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

Chemical and Physical Properties

• Molecular Weight: 505.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 505.283 Da
• Monoisotopic Mass: 505.283 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1020.000
• 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