alpha-Solamarine , CAS No.20318-30-3

CAS: 20318-30-3 Cat. No.: A946878 分子式: C₄₅H₇₃NO₁₆ 分子量: 884.100

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1

IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,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]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

InChIKey

QCTMYNGDIBTNSK-AQZQQWEISA-N

INCHI

1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45-/m0/s1

分子量

884.100

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 saponins
• Alternative Parents: Diterpene glycosides Spirosolanes and derivatives Oligosaccharides Azasteroids and derivatives Delta-5-steroids Diterpenoids O-glycosyl compounds Azaspirodecane derivatives Alkaloids and derivatives Piperidines Oxanes Oxolanes Hemiaminals Secondary alcohols Oxacyclic compounds Acetals Polyols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Diterpene glycoside - Spirosolane skeleton - Oligosaccharide - Diterpenoid - Steroidal alkaloid - Azasteroid - Delta-5-steroid - Terpene glycoside - 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 884.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 8
• Exact Mass: 883.493 Da
• Monoisotopic Mass: 883.493 Da
• Topological Polar Surface Area: 259.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1630.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 26
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 20318-30-3, the molecular formula is C45H73NO16, and the molecular weight is 884.100 g/mol. InChIKey QCTMYNGDIBTNSK-AQZQQWEISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.