Delta9(11)-Methyltestosterone , CAS No.1039-17-4

CAS: 1039-17-4 Cat. No.: D355447 Fórmula: C₂₀H₂₈O₂ Peso molecular: 300.44 Número EC: 213-864-0

Synonyms

.DELTA.9-11-METHYLTESTOSTERONE | 17b-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one | 17beta-hydroxy-17alpha-methylandrosta-4,9(11)-dien-3-one | UNII-DL21KQ84H4 | 17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one | DELTA9(11)-Methyltestosterone | NSC 3356

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

.DELTA.9-11-METHYLTESTOSTERONE | 17b-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one | 17beta-hydroxy-17alpha-methylandrosta-4,9(11)-dien-3-one | UNII-DL21KQ84H4 | 17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one | DELTA9(11)-Methyltestosterone | NSC 3356

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4(C)O)C

IUPAC Name

(8S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

InChIKey

BFMZZSBHQOCQFQ-HTDHLNIYSA-N

INCHI

1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1

Isómeros SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)C

Peso molecular

300.44

Reaxy-Rn

2220654

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2220654&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androgens and derivatives
• Alternative Parents: 3-oxosteroids 17-hydroxysteroids Cyclohexenones Tertiary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - 3-oxosteroid - 17-hydroxysteroid - Oxosteroid - Hydroxysteroid - Cyclohexenone - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
• External Descriptors: 3-hydroxy steroid

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

• Índice de refracción: n20D1.57
• Punto de ebullición (°C): 448.3° C at 760 mmHg
• Punto de fusión (°C): 164-172° C
• Peso molecular: 300.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 300.209 Da
• Monoisotopic Mass: 300.209 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 601.000
• 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