Cholane - ≥95% , CAS No.80373-86-0

CAS: 80373-86-0 Cat. No.: C1293011 Formule: C₂₄H₄₂ Poids moléculaire: 330.59 PubChem CID: 6857459

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
• IUPAC Name: (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• InChIKey: QSHQKIURKJITMZ-OBUPQJQESA-N
• INCHI: 1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
• Isomères SMILES: CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C
• PubChem CID: 6857459
• Poids moléculaire: 330.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroids and steroid derivatives
• Alternative Parents: Polycyclic hydrocarbons Saturated hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholane-skeleton - Steroid - Polycyclic hydrocarbon - Saturated hydrocarbon - Hydrocarbon - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroids and steroid derivatives. These are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.
• External Descriptors: cholane

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: 330.600 g/mol
• XLogP3: 9.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 330.329 Da
• Monoisotopic Mass: 330.329 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 453.000
• 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