Thiocholesterol , CAS No.1249-81-6

CAS: 1249-81-6 Cat. No.: T166721 Formule: C₂₇H₄₆S Poids moléculaire: 402.72 PubChem CID: 65075

Synonyms

AI3-24121 | Cholest-5-ene-3-thiol # | HY-W414069 | Cholest-5-ene-3beta-thiol | NSC 137837 | Cholesteryl mercaptan | Thiocholesterol | 5-Cholestene-3beta-thiol | DTXSID80883671 | Cholest-5-ene-3-thiol, (3.beta.)- | Cholest-5-ene-3.beta.-thiol | Cholest-5-e

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

AI3-24121 | Cholest-5-ene-3-thiol # | HY-W414069 | Cholest-5-ene-3beta-thiol | NSC 137837 | Cholesteryl mercaptan | Thiocholesterol | 5-Cholestene-3beta-thiol | DTXSID80883671 | Cholest-5-ene-3-thiol, (3.beta.)- | Cholest-5-ene-3.beta.-thiol | Cholest-5-e

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Product Line

T166721-50mg

Noms et identifiants

Pubchem Sid

504753953

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753953

Sourires canoniques

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C

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]phenanthrene-3-thiol

InChIKey

QGVQZRDQPDLHHV-DPAQBDIFSA-N

INCHI

1S/C27H46S/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

Isomères 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)S)C)C

WGK Allemagne

3

PubChem CID

65075

Poids moléculaire

402.72

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: Delta-5-steroids Alkylthiols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholestane-skeleton - Delta-5-steroid - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - 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

Propriétés chimiques et physiques

• Rotation spécifique [α]: [α]20/D −23°, c = 1 in chloroform
• Point de fusion (°C): 97-99 °C (lit.)
• Poids moléculaire: 402.700 g/mol
• XLogP3: 9.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 402.332 Da
• Monoisotopic Mass: 402.332 Da
• Topological Polar Surface Area: 1.000 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