17-Iodoandrosta-5，16-dien-3beta-acetate ester - ≥99%(HPLC) , CAS No.114611-53-9

CAS: 114611-53-9 Cat. No.: I726410 Molecular Weight: 440.37 PubChem CID: 11994748

GRADE & PURITY ≥99%(HPLC)

Storage

Room temperature

Specifications

Specifications & Purity

≥99%(HPLC)

Storage

Room temperature

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4I)C)C
• IUPAC Name: [(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChIKey: OFYWDQNTPMUZEH-ZKHIMWLXSA-N
• INCHI: 1S/C21H29IO2/c1-13(23)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22)21(17,3)11-9-18(16)20/h4,7,15-18H,5-6,8-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
• Isomeric SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4I)C)C
• PubChem CID: 11994748
• Molecular Weight: 440.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Androstane steroids Halogenated steroids Delta-5-steroids Carboxylic acid esters Vinyl iodides Monocarboxylic acids and derivatives Iodoalkenes Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Steroid ester - Androstane-skeleton - 17-halo-steroid - Halo-steroid - Delta-5-steroid - Carboxylic acid ester - Carboxylic acid derivative - Iodoalkene - Haloalkene - Monocarboxylic acid or derivatives - Vinyl iodide - Vinyl halide - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organoiodide - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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

• Molecular Weight: 440.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 440.121 Da
• Monoisotopic Mass: 440.121 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 621.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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