Cerevisterol - ≥96% , CAS No.516-37-0

CAS: 516-37-0 Cat. No.: C1344225 Formula: C₂₈H₄₆O₃ Peso molecolare: 430.66 PubChem CID: 10181133

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

• Sorrisi canonici: CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C
• IUPAC Name: (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
• InChIKey: ARXHRTZAVQOQEU-BRVLHLJYSA-N
• INCHI: 1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
• Isomeri SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
• PubChem CID: 10181133
• Peso molecolare: 430.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Ergostane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Ergosterols and derivatives
• Alternative Parents: 6-hydroxysteroids 3-hydroxy delta-7-steroids 3-beta-hydroxysteroids Delta-7-steroids Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Polyols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Ergosterol-skeleton - 3-hydroxy-delta-7-steroid - 3-hydroxysteroid - 3-beta-hydroxysteroid - 6-hydroxysteroid - 5-hydroxysteroid - Hydroxysteroid - Delta-7-steroid - Cyclic alcohol - Tertiary alcohol - Secondary alcohol - Polyol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organooxygen compound - Aliphatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.
• External Descriptors: 3beta-hydroxy steroid - 5alpha-hydroxy steroid - 6beta-hydroxy steroid - ergostanoid

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: 430.700 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 430.345 Da
• Monoisotopic Mass: 430.345 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 741.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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