Khasianine - 10mM in DMSO , CAS No.32449-98-2

CAS: 32449-98-2 Cat. No.: K423317 Summenformel: C₃₉H₆₃NO₁₁ Molekulargewicht: 721.93 EG-Nummer: 111-890-6 PubChem CID: 21573759

GRADE & PURITY 10mM in DMSO

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Spezifikationen & Reinheit

10mM in DMSO

Storage

Protected from light,Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Pubchem Sid

528771388

Kanonisches Lächeln

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)NC1

IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

InChIKey

KRQDMAXNTWLTDZ-HCTICQNOSA-N

INCHI

1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1

Isomere 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(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1

PubChem CID

21573759

Molekulargewicht

721.93

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Diterpene glycosides Spirosolanes and derivatives Azasteroids and derivatives Delta-5-steroids Diterpenoids Disaccharides O-glycosyl compounds Azaspirodecane derivatives Alkaloids and derivatives Piperidines Oxanes Oxolanes Secondary alcohols Hemiaminals Oxacyclic compounds Acetals Polyols Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Diterpene glycoside - Spirosolane skeleton - Diterpenoid - Steroidal alkaloid - Azasteroid - Delta-5-steroid - Terpene glycoside - Disaccharide - Glycosyl compound - O-glycosyl compound - Azaspirodecane - Alkaloid or derivatives - Oxane - Piperidine - Oxolane - Secondary alcohol - Hemiaminal - Polyol - Acetal - Oxacycle - Azacycle - Organoheterocyclic compound - Primary alcohol - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aliphatic heteropolycyclic compound
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Molekulargewicht: 721.900 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 721.44 Da
• Monoisotopic Mass: 721.44 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 21
• 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