14-Deoxy-11,12-didehydroandrographiside , CAS No.141973-41-3

CAS: 141973-41-3 Cat. No.: D981971 PubChem CID: 44575271

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O

IUPAC Name

4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one

InChIKey

MWGVWTQBNFFGTG-XCMZMCRNSA-N

INCHI

1S/C26H38O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h5-6,9,16-22,24,27-31H,1,4,7-8,10-13H2,2-3H3/b6-5+/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1

Isomères SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

PubChem CID

44575271

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: Colensane and clerodane diterpenoids Diterpene lactones Hexoses O-glycosyl compounds Butenolides Oxanes Enoate esters Secondary alcohols Cyclic alcohols and derivatives Lactones Oxacyclic compounds Polyols Acetals Monocarboxylic acids and derivatives Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene glycoside - Diterpene lactone - Clerodane diterpenoid - Diterpenoid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 2-furanone - Oxane - Monosaccharide - Cyclic alcohol - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Lactone - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 494.600 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 494.252 Da
• Monoisotopic Mass: 494.252 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 884.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Foire aux questions

How should this product be stored?

Store at room temperature.

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

The CAS Number is 141973-41-3. InChIKey MWGVWTQBNFFGTG-XCMZMCRNSA-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.