Cholesteryl Iodide - ≥95% , CAS No.2930-80-5

CAS: 2930-80-5 Cat. No.: C349643 Molecular Weight: 496.6

GRADE & PURITY ≥95%

Synonyms

(3S,8S,9S,10R,13R,14S,17R)-3-iodo-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 | 3-iodocholest-5-ene | DTXSID30951874 | 3-beta-Iodocholest-5-ene | 3-beta-Iodocholesterol | SCHEMBL34662

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(3S, 8S, 9S, 10R, 13R, 14S, 17R)-3-iodo-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 | 3-iodocholest-5-ene | DTXSID30951874 | 3-beta-Iodocholest-5-ene | 3-beta-Iodocholesterol | SCHEMBL34662

Specifications & Purity

≥95%

Storage

Store at -20°C

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

• Pubchem Sid: 504756520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756520
• Canonical Smiles: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)I)C)C
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-3-iodo-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: PMVJGSYGUZXDAR-DPAQBDIFSA-N
• INCHI: 1S/C27H45I/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
• Isomeric 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)I)C)C
• Molecular Weight: 496.6
• Reaxy-Rn: 2509726
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2509726&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholestane steroids
• Alternative Parents: Halogenated steroids Delta-5-steroids Organoiodides Hydrocarbon derivatives Alkyl iodides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholestane-skeleton - Halo-steroid - 3-halo-steroid - Delta-5-steroid - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Alkyl iodide - Alkyl halide - Aliphatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 496.500 g/mol
• XLogP3: 10.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 496.257 Da
• Monoisotopic Mass: 496.257 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