Liriopesides B - ≥98% , CAS No.87425-34-1

CAS: 87425-34-1 Cat. No.: L664429 Número EC: 813-733-3 PubChem CID: 21630160

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
• InChIKey: RMIQIULKBBCLIL-KJXSMTROSA-N
• INCHI: 1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19-,20+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+/m0/s1
• Isómeros SMILES: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O)C)C)C)OC1
• CAS alternativo: 87425-34-1
• PubChem CID: 21630160
• Términos de entrada MeSH: liriopesides B

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Triterpenoids Spirostanes and derivatives Delta-5-steroids O-glycosyl compounds Ketals Oxanes Monosaccharides Tetrahydrofurans Secondary alcohols Polyols Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Triterpenoid - Spirostane skeleton - Delta-5-steroid - Glycosyl compound - O-glycosyl compound - Ketal - Monosaccharide - Oxane - Tetrahydrofuran - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
• 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: 722.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 722.424 Da
• Monoisotopic Mass: 722.424 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 22
• 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