(-)-Calanolide A - ≥95% , CAS No.163661-45-8

CAS: 163661-45-8 Cat. No.: C939532 分子式: C₂₂H₂₆O₅ 分子量: 370.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@@H]([C@H]([C@@H](O4)C)C)O
• IUPAC Name: (16S,17R,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
• InChIKey: NIDRYBLTWYFCFV-OAVHHTNSSA-N
• INCHI: 1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m0/s1
• 分子量: 370.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives
      • Subclass Pyranocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: Pyranochromenes 2,2-dimethyl-1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Secondary alcohols Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Secondary alcohol - Ether - Oxacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin 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

化学的性質と物理的性質

• 分子量: 370.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 370.178 Da
• Monoisotopic Mass: 370.178 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 666.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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