Macrocarpal L , CAS No.327601-97-8

CAS: 327601-97-8 Cat. No.: M1257261 PubChem CID: 9847648

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)CC(C1CCC(C2C1(CCC3C2C3(C)C)C)(C)O)C4=C(C(=C(C(=C4O)C=O)O)C=O)O
• IUPAC Name: 5-[(1R)-1-[(1aS,3aS,4S,7R,7aR,7bS)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• InChIKey: HWFSHYBHNVCQPE-XRTAJGAOSA-N
• INCHI: 1S/C28H40O6/c1-14(2)11-15(20-23(32)16(12-29)22(31)17(13-30)24(20)33)18-8-10-28(6,34)25-21-19(26(21,3)4)7-9-27(18,25)5/h12-15,18-19,21,25,31-34H,7-11H2,1-6H3/t15-,18+,19+,21+,25-,27+,28-/m1/s1
• Isomeric SMILES: CC(C)C[C@H]([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H]3[C@@H]2C3(C)C)C)(C)O)C4=C(C(=C(C(=C4O)C=O)O)C=O)O
• PubChem CID: 9847648

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• Alternative Parents: 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: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid - Acylphloroglucinol derivative - Benzenetriol - Hydroxybenzaldehyde - Phloroglucinol derivative - Benzaldehyde - Benzoyl - Aryl-aldehyde - Phenol - Monocyclic benzene moiety - Benzenoid - Cyclic alcohol - Vinylogous acid - Tertiary alcohol - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aldehyde - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane 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: 6.400
• 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