Eupteleasaponin I - ≥98% , CAS No.290809-29-9

CAS: 290809-29-9 Cat. No.: E1231018 PubChem CID: 11804184

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)O)O)O)O)O

IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

InChIKey

JYWXPMGCCNBCKM-NTIQDITDSA-N

INCHI

1S/C52H82O21/c1-22-10-15-52(47(65)73-45-39(63)36(60)33(57)27(19-53)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-43-40(64)41(26(55)21-66-43)71-46-42(37(61)34(58)28(20-54)69-46)72-44-38(62)35(59)32(56)23(2)67-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50+,51+,52-/m0/s1

SMILES isoméricas

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(=C)CC8)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)O)O)O)O)O

PubChem CID

11804184

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene glycosides
• Alternative Parents: Oligosaccharides Diterpenoids O-glycosyl compounds Oxanes Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene glycoside - Oligosaccharide - Diterpenoid - Glycosyl compound - O-glycosyl compound - Oxane - Carboxylic acid ester - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Acetal - Carboxylic acid derivative - Polyol - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Primary alcohol - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
• 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

Propriedades químicas e físicas

• Peso molecular: 1043.200 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 11
• Exact Mass: 1042.53 Da
• Monoisotopic Mass: 1042.53 Da
• Topological Polar Surface Area: 334.000 Ų
• Heavy Atom Count: 73
• Formal Charge: 0
• Complexity: 2040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 27
• 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