Cortienic acid - ≥95% , CAS No.3597-45-3

CAS: 3597-45-3 Cat. No.: C1281219 Formula: C₂₀H₂₈O₅ Molecular Weight: 348.43

GRADE & PURITY ≥95%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥95%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)O)O)C)O

IUPAC Name

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

InChIKey

XNZSRYSTBKQWGZ-XLXYOEISSA-N

INCHI

1S/C20H28O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h9,13-16,22,25H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18-,19-,20-/m0/s1

Isomeric SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)O)O)C)O

Molecular Weight

348.43

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-hydroxysteroids 11-beta-hydroxysteroids Delta-4-steroids Cyclohexenones Alpha hydroxy acids and derivatives Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 20-hydroxysteroid - Androgen-skeleton - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - Hydroxysteroid - 3-oxosteroid - 3-oxo-delta-4-steroid - Delta-4-steroid - Cyclohexenone - Hydroxy acid - Alpha-hydroxy acid - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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

• Sensitivity: light and air sensitive
• Molecular Weight: 348.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 348.194 Da
• Monoisotopic Mass: 348.194 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 669.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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