Dehydroandrographolide - 10mM in DMSO , CAS No.134418-28-3

CAS: 134418-28-3 Cat. No.: D421294 Peso molecular: 332.43 PubChem CID: 78577438

GRADE & PURITY 10mM in DMSO

Synonyms

CCG-267836 | 010E4IV714 | UNII-010E4IV714 | AS-57688 | AKOS030526088 | HY-N0676 | (3E)-3-[2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one | s3807 | Dehydroandro

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

CCG-267836 | 010E4IV714 | UNII-010E4IV714 | AS-57688 | AKOS030526088 | HY-N0676 | (3E)-3-[2-[(1S, 4aS, 5R, 6R, 8aS)-6-hydroxy-5-(hydroxymethyl)-5, 8a-dimethyl-2-methylidene-3, 4, 4a, 6, 7, 8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one | s3807 | Dehydroandro

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC12CCC(C(C1CCC(=C)C2CC=C3C=COC3=O)(C)CO)O
• IUPAC Name: (3E)-3-[2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one
• InChIKey: YIIRVUDGRKEWBV-CZUXAOBFSA-N
• INCHI: 1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16-,17+,19-,20-/m0/s1
• Isómeros SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@@H]2C/C=C/3\C=COC3=O)(C)CO)O
• PubChem CID: 78577438
• Peso molecular: 332.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butenolides
• Alternative Parents: Enol esters Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 2-furanone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enol ester - Cyclic alcohol - Secondary alcohol - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
• 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Peso molecular: 332.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 332.199 Da
• Monoisotopic Mass: 332.199 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 605.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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