5α-Pregnane-3β,6α-diol-20-one - ≥98% , CAS No.21853-11-2

CAS: 21853-11-2 Cat. No.: P649738 Peso molecular: 334.49 PubChem CID: 11035016

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

5α-Pregnane-3β,6α-diol-20-one is a mitogenic metabolite of progesterone, and it can be produced in starved androgen-responsive prostate cancer cells.

In Vitro

Progesterone is converted to 5α-pregnane-3β,6α-diol-20-one in human fibroblasts. Pregnenolone and progesterone are avidly metabolized to 5α-pregnan-3β,6α-diol-20-one in the C4.2 cell line, with nearly complete conversions at 24 h and 18 h, respectively. Preferential 5α-pregnan-3β,6α-diol-20-one formation from early steroid precursors is independent of CYP17A1 but rather relies on 3β-HSD activity. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

5α-Pregnane-3β, 6α-diol-20-one is a mitogenic metabolite of progesterone, and it can be produced in starved androgen-responsive prostate cancer cells.

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.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
• IUPAC Name: 1-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• InChIKey: HHUZGDMRRLQZIQ-WAXVQEINSA-N
• INCHI: 1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18+,19-,20+,21+/m0/s1
• Isómeros SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
• PubChem CID: 11035016
• Peso molecular: 334.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 6-hydroxysteroids 3-beta-hydroxysteroids Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-hydroxysteroid - 3-beta-hydroxysteroid - 6-hydroxysteroid - Oxosteroid - Hydroxysteroid - Cyclic alcohol - Secondary alcohol - Ketone - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (298.96 mM; Need ultrasonic)
• Peso molecular: 334.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 334.251 Da
• Monoisotopic Mass: 334.251 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 531.000
• 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