Cholesteryl Bromide - ≥98% , CAS No.516-91-6

CAS: 516-91-6 Cat. No.: C153373 Formula: C₂₇H₄₅Br Peso molecolare: 449.56

GRADE & PURITY ≥98%

Synonyms

AKOS027327429 | Cholesteryl bromide | AS-57194 | Cholesteryl Bromide from Beef Fat | 3I(2)-bromocholest-5-ene | CHOLESTERYLBROMIDE | D97699 | DTXSID80883419 | Cholest-5-ene, 3.beta.-bromo- | 3beta-Bromo-5-cholestene | 3-Bromocholest-5-ene # | (3S,8S,9S,10

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinonimi

AKOS027327429 | Cholesteryl bromide | AS-57194 | Cholesteryl Bromide from Beef Fat | 3I(2)-bromocholest-5-ene | CHOLESTERYLBROMIDE | D97699 | DTXSID80883419 | Cholest-5-ene, 3.beta.-bromo- | 3beta-Bromo-5-cholestene | 3-Bromocholest-5-ene # | (3S,8S,9S,10

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature,Argon charged

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 528774967
• Sorrisi canonici: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)Br)C)C
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• InChIKey: WDRGNJZPWVRVSN-DPAQBDIFSA-N
• INCHI: 1S/C27H45Br/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• Isomeri SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)Br)C)C
• Peso molecolare: 449.56
• Reaxy-Rn: 3408264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3408264&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholestane steroids
• Alternative Parents: Halogenated steroids Delta-5-steroids Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholestane-skeleton - Halo-steroid - 3-halo-steroid - Delta-5-steroid - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.
• 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

Proprietà chimiche e fisiche

• Sensibilità: air sensitive
• Rotazione specifica [α]: [α]D -17° (C=1,Toluene)
• Punto di fusione (°C): 98℃
• Peso molecolare: 449.500 g/mol
• XLogP3: 10.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 448.27 Da
• Monoisotopic Mass: 448.27 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 591.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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