Ipecoside , CAS No.15401-60-2

CAS: 15401-60-2 Cat. No.: I1041092 Fórmula: C₂₇H₃₅NO₁₂ Peso molecular: 565.6 PubChem CID: 442249

Storage

Room temperature

Especificações

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CC(=O)N1CCC2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O

IUPAC Name

methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

InChIKey

QISXROCIXKXUPS-OWVLCBNUSA-N

INCHI

1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1

SMILES isoméricas

CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O

PubChem CID

442249

Peso molecular

565.6

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: Terpene glycosides
• Alternative Parents: O-glycosyl compounds Tetrahydroisoquinolines Aromatic monoterpenoids Bicyclic monoterpenoids Iridoids and derivatives Sugar acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Monosaccharides Vinylogous esters Tertiary carboxylic acid amides Acetamides Enoate esters Methyl esters Secondary alcohols Acetals Polyols Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene glycoside - Glycosyl compound - Secoiridoid-skeleton - O-glycosyl compound - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Tetrahydroisoquinoline - 1-hydroxy-2-unsubstituted benzenoid - Sugar acid - Monosaccharide - Oxane - Benzenoid - Enoate ester - Methyl ester - Acetamide - Alpha,beta-unsaturated carboxylic ester - Tertiary carboxylic acid amide - Vinylogous ester - Carboxamide group - Carboxylic acid ester - Secondary alcohol - Organoheterocyclic compound - Polyol - Acetal - Azacycle - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Organic oxide - Organopnictogen compound - Alcohol - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• External Descriptors: Isoquinoline alkaloids

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: 565.600 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 565.216 Da
• Monoisotopic Mass: 565.216 Da
• Topological Polar Surface Area: 196.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 960.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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