Ergosterol peroxide glucoside - ≥95% , CAS No.140447-22-9

CAS: 140447-22-9 Cat. No.: E1252472 PubChem CID: 10745980

グレード＆純度 ≥95%

Storage

Room temperature

Shipped In

Normal

仕様

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

カノニカル・スマイル

CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C

IUPAC Name

(2R,3R,4S,5S,6R)-2-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

InChIKey

CKJZKFPVVUQBMB-AGBBTXFXSA-N

INCHI

1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+/t20-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-/m0/s1

異性体SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)OO4)C

PubChem CID

10745980

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Steroidal glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal glycosides
• Alternative Parents: Diterpene glycosides Ergostane steroids Diterpenoids Hexoses O-glycosyl compounds Oxanes 1,2-dioxanes Secondary alcohols Dialkyl peroxides Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene glycoside - Ergostane-skeleton - Steroidal glycoside - Diterpenoid - Terpene glycoside - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Ortho-dioxane - Oxane - Monosaccharide - Dialkyl peroxide - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid 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

化学的性質と物理的性質

• 分子量: 590.800 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 590.382 Da
• Monoisotopic Mass: 590.382 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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