Dehydroandrographolide succinate - analytical standard, ≥99% , CAS No.786593-06-4

CAS: 786593-06-4 Cat. No.: D110212 Molecular Weight: 532.58 PubChem CID: 6540717

GRADE & PURITY Analytical standard, ≥99%

Synonyms

DEHYDROANDROGRAPHOLIDESUCCINATE | 4-(((1R,2R,4aR,5R,8aS)-2-((3-Carboxypropanoyl)oxy)-1,4a-dimethyl-6-methylene-5-((E)-2-(2-oxo-2,5-dihydrofuran-3-yl)vinyl)decahydronaphthalen-1-yl)methoxy)-4-oxobutanoic acid | 14-DEOXY-11,12-DEHYDROANDROGRAPHOLIDE SUCCINA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DEHYDROANDROGRAPHOLIDESUCCINATE | 4-(((1R, 2R, 4aR, 5R, 8aS)-2-((3-Carboxypropanoyl)oxy)-1, 4a-dimethyl-6-methylene-5-((E)-2-(2-oxo-2, 5-dihydrofuran-3-yl)vinyl)decahydronaphthalen-1-yl)methoxy)-4-oxobutanoic acid | 14-DEOXY-11, 12-DEHYDROANDROGRAPHOLIDE SUCCINA

Specifications & Purity

analytical standard, ≥99%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O
• IUPAC Name: 4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
• InChIKey: YTHKMAIVPFVDNU-GPTWTFMPSA-N
• INCHI: 1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20+,21-,27+,28+/m1/s1
• Isomeric SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O
• PubChem CID: 6540717
• Molecular Weight: 532.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Colensane and clerodane diterpenoids Pentacarboxylic acids and derivatives Fatty acid esters Butenolides Enoate esters Lactones Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Clerodane diterpenoid - Pentacarboxylic acid or derivatives - Fatty acid ester - 2-furanone - Fatty acyl - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 532.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 532.231 Da
• Monoisotopic Mass: 532.231 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1060.000
• 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

References

1. Yang Zhitao, Wang Shan, Wang Shijie, Han Sijia, Wei Lingzui, Yang Wenlong.  (2024)  Detection of doxycycline by using a tapered droplet structure fiber sensor.  REVIEW OF SCIENTIFIC INSTRUMENTS,  95  (3):   [PMID:38477656] [10.1063/5.0164105]