Arvenin I - ≥95% , CAS No.65247-27-0

CAS: 65247-27-0 Cat. No.: A1287253 PubChem CID: 6441104

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
• IUPAC Name: [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
• InChIKey: PQOVWWZVVIGRPP-BBANTJNRSA-N
• INCHI: 1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1
• Isómeros SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O
• CAS alternativo: 65247-27-0
• PubChem CID: 6441104
• Términos de entrada MeSH: arvenin I

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Steroidal glycosides
        • Level5 Steroidal saponins
          • Level6 Cucurbitacin glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Steroidal saponins
• Direct Parent: Cucurbitacin glycosides
• Alternative Parents: Triterpenoids Cucurbitacins Steroid esters 11-oxosteroids 14-alpha-methylsteroids 16-alpha-hydroxysteroids 3-oxo delta-5-steroids Delta-5-steroids Hexoses O-glycosyl compounds Oxanes Acyloins Tertiary alcohols Acryloyl compounds Alpha-hydroxy ketones Enones Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Cyclic ketones Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Polyols Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cucurbitacin glycoside skeleton - Triterpenoid - Cucurbitacin skeleton - 22-oxosteroid - 21-oxosteroid - Steroid ester - 20-hydroxysteroid - 3-oxo-delta-5-steroid - 16-hydroxysteroid - 16-alpha-hydroxysteroid - 14-alpha-methylsteroid - Hydroxysteroid - Oxosteroid - 11-oxosteroid - 3-oxosteroid - Delta-5-steroid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Acyloin - Oxane - Monosaccharide - Acryloyl-group - Alpha-hydroxy ketone - Cyclic alcohol - Enone - Alpha,beta-unsaturated ketone - Tertiary alcohol - Secondary alcohol - Ketone - Cyclic ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Polyol - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Acetal - Primary alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
• 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

Propiedades químicas y físicas

• Peso molecular: 720.800 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 720.372 Da
• Monoisotopic Mass: 720.372 Da
• Topological Polar Surface Area: 217.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1520.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• 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