Cholesteryl chloroformate - ≥97% , CAS No.7144-08-3

CAS: 7144-08-3 Cat. No.: C107194 Fórmula: C₂₈H₄₅ClO₂ Peso molecular: 449.11 Beilstein Registry Number: 3223154 Número EC: 230-447-9

GRADE & PURITY ≥97%

Synonyms

(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl carbonochloridate | Cholesterol chloroformate | (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-m

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl carbonochloridate | Cholesterol chloroformate | (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-m

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

508816268

Sonrisas canónicas

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)Cl)C)C

IUPAC Name

[(3S,8S,9S,10R,13R,14S,17R)-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]phenanthren-3-yl] carbonochloridate

InChIKey

QNEPTKZEXBPDLF-JDTILAPWSA-N

INCHI

1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1

Isómeros 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)OC(=O)Cl)C)C

WGK Alemania

3

Número ONU

3261

Peso molecular

449.11

Beilstein

3223154

Reaxy-Rn

2064873

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2064873&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesterols and derivatives
• Alternative Parents: Delta-5-steroids Organic carbonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesterol - Delta-5-steroid - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.
• 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

• Solubilidad: Soluble in water (reacts).
• Sensibilidad: Moisture Sensitive
• Rotación específica [α]: -23 ° (C=2, THF)
• Punto de fusión (°C): 116-118°C
• Peso molecular: 449.100 g/mol
• XLogP3: 10.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 448.311 Da
• Monoisotopic Mass: 448.311 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 699.000
• 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