Macrocarpal A , CAS No.132951-90-7

CAS: 132951-90-7 Cat. No.: M1051897 PubChem CID: 454457

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3(C)O)C
• IUPAC Name: 5-[(1R)-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-MOTAWSDJSA-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
• Isomeric SMILES: 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
• Alternate CAS: 132951-90-7
• PubChem CID: 454457
• MeSH Entry Terms: macrocarpal A

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 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