Cholesterol trans-Cinnamate - ≥95% , CAS No.50305-81-2

CAS: 50305-81-2 Cat. No.: C153362 Formula: C₃₆H₅₂O₂ Peso molecolare: 516.81

GRADE & PURITY ≥95%

Synonyms

Cholesteryl cinnamate|Cholesterol trans-Cinnamate|1990-11-0|Cholest-5-en-3-beta-yl cinnamate|50305-81-2|Cholest-5-en-3-ol (3beta)-, 3-(3-phenyl-2-propenoate)|Cholest-5-en-3-ol (3.beta.)-, 3-phenyl-2-propenoate|[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

Cholesteryl cinnamate | Cholesterol trans-Cinnamate | 1990-11-0 | Cholest-5-en-3-beta-yl cinnamate | 50305-81-2 | Cholest-5-en-3-ol (3beta)-, 3-(3-phenyl-2-propenoate) | Cholest-5-en-3-ol (3.beta.)-, 3-phenyl-2-propenoate | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528770562

Sorrisi canonici

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)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] (E)-3-phenylprop-2-enoate

InChIKey

FESYLMLHRKCTFF-MFLJIVHPSA-N

INCHI

1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/b19-14+/t26-,29+,30+,31-,32+,33+,35+,36-/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)OC(=O)/C=C/C5=CC=CC=C5)C)C

Peso molecolare

516.81

Reaxy-Rn

2066950

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2066950&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 Cinnamic acid esters Styrenes Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Cholesteryl ester - Cholesterol - Cholestane-skeleton - Delta-5-steroid - Cinnamic acid or derivatives - Cinnamic acid ester - Styrene - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aromatic homopolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 516.799 g/mol
• XLogP3: 11.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 516.397 Da
• Monoisotopic Mass: 516.397 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 878.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1