Ajugarin I , CAS No.62640-05-5

CAS: 62640-05-5 Cat. No.: A1264354 PubChem CID: 173866

Storage

Room temperature

Shipped In

Normal

仕様

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)CCCC24CO4)COC(=O)C)OC(=O)C

IUPAC Name

[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

InChIKey

RNYBNBANBCQZON-PGQNDPHJSA-N

INCHI

1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1

異性体SMILES

C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C)OC(=O)C

代替CAS番号

62640-05-5

PubChem CID

173866

MeSH用語

ajugarin I

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Butenolides Enoate esters Lactones Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tricarboxylic acid or derivatives - 2-furanone - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• External Descriptors: Clerodanes

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

化学的性質と物理的性質

• 分子量: 434.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 434.23 Da
• Monoisotopic Mass: 434.23 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 804.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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