Cholesterol Heptanoate - ≥98%(GC) , CAS No.1182-07-6

CAS: 1182-07-6 Cat. No.: C153367 Formule: C₃₄H₅₈O₂ Poids moléculaire: 498.84

GRADE & PURITY ≥98%(GC)

Synonyms

CHOLEST-5-EN-3-BETA-YL HEPTANOATE | Cholesterol Enanthate | NCGC00016383-01 | DTXSID30922625 | Cholesteryl normal-heptylate | Cholesteryl heptanoate | Cholesteryl Heptanoate (Enanthate) | EINECS 214-654-1 | A893197 | cholest-5-en-3-yl heptanoate | HMS3604

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

CHOLEST-5-EN-3-BETA-YL HEPTANOATE | Cholesterol Enanthate | NCGC00016383-01 | DTXSID30922625 | Cholesteryl normal-heptylate | Cholesteryl heptanoate | Cholesteryl Heptanoate (Enanthate) | EINECS 214-654-1 | A893197 | cholest-5-en-3-yl heptanoate | HMS3604

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Sourires canoniques

CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)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] heptanoate

InChIKey

KXWDMNPRHKRGKB-DYQRUOQXSA-N

INCHI

1S/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

Isomères SMILES

CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

Poids moléculaire

498.84

Reaxy-Rn

1917313

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1917313&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesteryl esters
• Alternative Parents: Cholesterols and derivatives Delta-5-steroids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesteryl ester - Cholesterol - Cholestane-skeleton - Delta-5-steroid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cholesteryl esters. These are compounds containing an esterified cholestane moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 498.800 g/mol
• XLogP3: 11.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 498.444 Da
• Monoisotopic Mass: 498.444 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 767.000
• 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