1,2-Dihydro Exemestane - ≥98% , CAS No.19457-55-7

CAS: 19457-55-7 Cat. No.: D330735 Formula: C₂₀H₂₆O₂ Molecular Weight: 298.42 EC Number: 606-312-9

GRADE & PURITY ≥98%

Synonyms

C20H26O2 | KQRGETZTRARSMA-DAELLWKTSA-N | 6-Methyleneandrost-4-en-3,17-dione | Androst-4-ene-3,17-dione, 6-methylene- | 6-methylene-4-androsten-3,17-dione | (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phe

Storage

Room temperature

Shipped In

Normal

Overview

1,2-Dihydro Exemestane is a related compound of Exemestane .

Specifications

Synonyms

C20H26O2 | KQRGETZTRARSMA-DAELLWKTSA-N | 6-Methyleneandrost-4-en-3,17-dione | Androst-4-ene-3,17-dione, 6-methylene- | 6-methylene-4-androsten-3,17-dione | (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phe

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504767289

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767289

Canonical Smiles

CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)CCC34C

IUPAC Name

(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

InChIKey

KQRGETZTRARSMA-DAELLWKTSA-N

INCHI

1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11,14-16H,1,4-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)CC[C@]34C

Molecular Weight

298.42

Reaxy-Rn

2003088

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2003088&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androgens and derivatives
• Alternative Parents: 3-oxo delta-4-steroids 17-oxosteroids Delta-4-steroids Cyclohexenones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - Oxosteroid - 17-oxosteroid - 3-oxosteroid - 3-oxo-delta-4-steroid - Delta-4-steroid - Cyclohexenone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: 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: 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

• x_melt_point_char: 164 °C
• Molecular Weight: 298.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 298.193 Da
• Monoisotopic Mass: 298.193 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 613.000
• 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