(7a，17b)-7-(9-Bromononyl)estra-1，3，5(10)-triene-3，17-diol - ≥98% , CAS No.875573-67-4

CAS: 875573-67-4 Cat. No.: E734932 Peso molecular: 477.54 Número EC: 682-386-6 PubChem CID: 71463695

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCBr
• IUPAC Name: (7R,8R,9S,13S,14S,17S)-7-(9-bromononyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• InChIKey: ILWDBZWOZQESSY-NJGGNICLSA-N
• INCHI: 1S/C27H41BrO2/c1-27-15-14-23-22-11-10-21(29)18-20(22)17-19(26(23)24(27)12-13-25(27)30)9-7-5-3-2-4-6-8-16-28/h10-11,18-19,23-26,29-30H,2-9,12-17H2,1H3/t19-,23-,24+,25+,26-,27+/m1/s1
• Isómeros SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCBr
• PubChem CID: 71463695
• Peso molecular: 477.54

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-hydroxysteroids 17-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Cyclic alcohols and derivatives Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - 17-hydroxysteroid - Hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl bromide - Alcohol - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• 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: 477.500 g/mol
• XLogP3: 8.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 476.229 Da
• Monoisotopic Mass: 476.229 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 539.000
• 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