Dehydroandrographolide - analytical standard, ≥98% , CAS No.134418-28-3

CAS: 134418-28-3 Cat. No.: D115188 Formula: C₂₀H₂₈O₄ Peso molecolare: 332.43 PubChem CID: 78577438

GRADE & PURITY Analytical standard, ≥98%

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

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinonimi

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

Specifiche e purezza

analytical standard, ≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Protected from light

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Standard analitico

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

528775039

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528775039

Sorrisi canonici

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

Isomeri 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 molecolare

332.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Light sensitive.
• Peso molecolare: 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