ergosta-5,7,9(11),22-tetraen-3β-ol - ≥96% , CAS No.516-85-8

CAS: 516-85-8 Cat. No.: E130270 Molecular Weight: 394.63

GRADE & PURITY ≥96%

Synonyms

dehydroergosterol (DHE) | UNII-123R6KJQ51 | DTXSID601026574 | Ergosta-5,7,9(11),22-tetraen-3-ol, (3.beta.,22E)- | (22E,24R)-ERGOSTA-5,7,9(11),22-TETRAEN-3.BETA.-OL | (22E)-ergosta-5,7,9(11),22-tetraen-3beta-ol | AKOS040756082 | CHEBI:64762 | (3S,10S,13R,1

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

dehydroergosterol (DHE) | UNII-123R6KJQ51 | DTXSID601026574 | Ergosta-5, 7, 9(11), 22-tetraen-3-ol, (3.beta., 22E)- | (22E, 24R)-ERGOSTA-5, 7, 9(11), 22-TETRAEN-3.BETA.-OL | (22E)-ergosta-5, 7, 9(11), 22-tetraen-3beta-ol | AKOS040756082 | CHEBI:64762 | (3S, 10S, 13R, 1

Specifications & Purity

≥96%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C
• IUPAC Name: (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
• InChIKey: QSVJYFLQYMVBDR-CMNOFMQQSA-N
• INCHI: 1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1
• Isomeric SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
• WGK Germany: 2
• Molecular Weight: 394.63
• Reaxy-Rn: 37260349
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37260349&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Ergostane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Ergosterols and derivatives
• Alternative Parents: 3-hydroxy delta-7-steroids 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids Delta-7-steroids Delta-5-steroids Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Ergosterol-skeleton - 3-hydroxy-delta-5-steroid - 3-hydroxy-delta-7-steroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 3-beta-hydroxysteroid - Delta-7-steroid - Delta-5-steroid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Description: 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: Ergosterols and C24-methyl derivatives

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

Chemical and Physical Properties

• Sensitivity: Sensitive to light and air
• Molecular Weight: 394.600 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 394.324 Da
• Monoisotopic Mass: 394.324 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 765.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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