Drevogenin A - ≥95% , CAS No.10163-83-4

CAS: 10163-83-4 Cat. No.: D1260573 PubChem CID: 202357

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)CC(=O)OC1C(C2C(CC=C3C2(CCC(C3)O)C)C4(C1(C(CC4)C(=O)C)C)O)OC(=O)C
• IUPAC Name: [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
• InChIKey: VZYFPJYRFFDDKS-GJULNNQYSA-N
• INCHI: 1S/C28H42O7/c1-15(2)13-22(32)35-25-24(34-17(4)30)23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(25,28)6/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1
• Isómeros SMILES: CC(C)CC(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O)C)[C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)OC(=O)C
• CAS alternativo: 10163-83-4
• PubChem CID: 202357

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: Steroid esters 20-oxosteroids 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids 14-hydroxysteroids Delta-5-steroids Dicarboxylic acids and derivatives Tertiary alcohols Secondary alcohols Ketones Cyclic alcohols and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - Steroid ester - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - 14-hydroxysteroid - Hydroxysteroid - Oxosteroid - 3-beta-hydroxy-delta-5-steroid - 3-beta-hydroxysteroid - Delta-5-steroid - Dicarboxylic acid or derivatives - Cyclic alcohol - Tertiary alcohol - Ketone - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Alcohol - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - 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

• Peso molecular: 490.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 490.293 Da
• Monoisotopic Mass: 490.293 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 924.000
• 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