Mespirenone , CAS No.87952-98-5

CAS: 87952-98-5 Cat. No.: M348968 Peso molecular: 426.57

Synonyms

15.ALPHA.,16.ALPHA.-DIHYDRO-17-HYDROXY-7.ALPHA.-MERCAPTO-3-OXO-3'H-CYCLOPROPA(15,16)-17.ALPHA.-PREGNA-1,4,15-TRIENE-21-CARBOXYLIC ACID, G-LACTONE, ACETATE | 15alpha,16alpha-Dihydro-17-hydroxy-7alpha-mercapto-3-oxo-3'H-cyclopropa(15,16)-17alpha-pregna-1,4,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

A new mineralocorticoid antagonist. Has an inhibition effect on aldosterone-induced hypertension.

Specifications

Sinónimos

15.ALPHA., 16.ALPHA.-DIHYDRO-17-HYDROXY-7.ALPHA.-MERCAPTO-3-OXO-3'H-CYCLOPROPA(15, 16)-17.ALPHA.-PREGNA-1, 4, 15-TRIENE-21-CARBOXYLIC ACID, G-LACTONE, ACETATE | 15alpha, 16alpha-Dihydro-17-hydroxy-7alpha-mercapto-3-oxo-3'H-cyclopropa(15, 16)-17alpha-pregna-1, 4,

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC(=O)SC1CC2=CC(=O)C=CC2(C3C1C4C5CC5C6(C4(CC3)C)CCC(=O)O6)C
• IUPAC Name: S-[(1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'R)-7',11'-dimethyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-diene]-18'-yl] ethanethioate
• InChIKey: CPHJTSJQUQZOLJ-ISIDMKFXSA-N
• INCHI: 1S/C25H30O4S/c1-13(26)30-19-11-14-10-15(27)4-7-23(14,2)17-5-8-24(3)22(21(17)19)16-12-18(16)25(24)9-6-20(28)29-25/h4,7,10,16-19,21-22H,5-6,8-9,11-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23+,24+,25+/m1/s1
• Isómeros SMILES: CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@@]2([C@@H]3[C@@H]1[C@@H]4[C@@H]5C[C@@H]5[C@]6([C@]4(CC3)C)CCC(=O)O6)C
• Peso molecular: 426.57
• Reaxy-Rn: 24739764
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24739764&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Spironolactones and derivatives
• Alternative Parents: 3-oxo delta-1,4-steroids Delta-1,4-steroids Gamma butyrolactones Tetrahydrofurans Thioesters Cyclic ketones Carboxylic acid esters Carbothioic S-esters Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Spironolactone - 3-oxo-delta-1,4-steroid - 3-oxosteroid - Oxosteroid - Delta-1,4-steroid - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Carbothioic s-ester - Ketone - Lactone - Cyclic ketone - Thiocarboxylic acid ester - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone 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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C2 Tclin Mineralocorticoid receptor (2134 Activities)

Discover Target: NR3C2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Cyp11b2 Cytochrome P450 11B2 (46 Activities)

Discover Target: Cyp11b2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 426.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 426.186 Da
• Monoisotopic Mass: 426.186 Da
• Topological Polar Surface Area: 85.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 935.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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