Macrocarpal B , CAS No.142698-60-0

CAS: 142698-60-0 Cat. No.: M1038542 Formule: C₂₈H₄₀O₆ Poids moléculaire: 472.600

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Noms et identifiants

Sourires canoniques

CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)C

IUPAC Name

5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

InChIKey

IBLPTYJTKWQCDX-NGLILROZSA-N

INCHI

1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1

Poids moléculaire

472.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids
        • Level5 Aromadendrane sesquiterpenoids
          • Level6 5,10-cycloaromadendrane sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Aromadendrane sesquiterpenoids
• Direct Parent: 5,10-cycloaromadendrane sesquiterpenoids
• Alternative Parents: Guaianes Acylphloroglucinols and derivatives Hydroxybenzaldehydes Benzoyl derivatives Vinylogous acids Tertiary alcohols Cyclic alcohols and derivatives Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - 5,10-cycloaromadendrane sesquiterpenoid - Acylphloroglucinol derivative - Benzenetriol - Hydroxybenzaldehyde - Phloroglucinol derivative - Benzaldehyde - Benzoyl - Phenol - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Cyclic alcohol - Vinylogous acid - Tertiary alcohol - Polyol - Alcohol - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.
• 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: 472.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 472.282 Da
• Monoisotopic Mass: 472.282 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 774.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

Foire aux questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 142698-60-0, the molecular formula is C28H40O6, and the molecular weight is 472.600 g/mol. InChIKey IBLPTYJTKWQCDX-NGLILROZSA-N.

What documentation is provided?

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