Digin , CAS No.562-35-6

CAS: 562-35-6 Cat. No.: D1286219 Formule: C₂₇H₄₄O₄ Poids moléculaire: 432.6

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Specifications

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Noms et identifiants

• Sourires canoniques: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
• IUPAC Name: 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
• InChIKey: FWCXELAAYFYCSR-UHFFFAOYSA-N
• INCHI: 1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3
• Poids moléculaire: 432.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Spirostanes and derivatives 3-hydroxysteroids Ketals Oxanes Tetrahydrofurans Secondary alcohols Cyclic alcohols and derivatives 1,2-diols Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Spirostane skeleton - 3-hydroxysteroid - 2-hydroxysteroid - Hydroxysteroid - Steroid - Ketal - Oxane - Cyclic alcohol - Tetrahydrofuran - 1,2-diol - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 432.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 432.324 Da
• Monoisotopic Mass: 432.324 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 726.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 13
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1