Sculponeatin N , CAS No.1169805-98-4

CAS: 1169805-98-4 Cat. No.: S956865 PubChem CID: 42643119

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=CC(=O)OCC1(CC23CC1CCC2C4(CCCC(C4CC3O)(C)C)C)O)C
• IUPAC Name: [(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate
• InChIKey: HGXSLFHBGBEREA-DDUYGNKYSA-N
• INCHI: 1S/C25H40O4/c1-16(2)11-21(27)29-15-25(28)14-24-13-17(25)7-8-18(24)23(5)10-6-9-22(3,4)19(23)12-20(24)26/h11,17-20,26,28H,6-10,12-15H2,1-5H3/t17-,18+,19-,20+,23+,24-,25+/m1/s1
• Isómeros SMILES: CC(=CC(=O)OC[C@]1(C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCCC([C@H]4C[C@@H]3O)(C)C)C)O)C
• PubChem CID: 42643119
• Términos de entrada MeSH: sculponeatin N

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Kaurane diterpenoids
• Alternative Parents: Fatty acid esters Tertiary alcohols Enoate esters Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Kaurane diterpenoid - Fatty acid ester - Fatty acyl - Cyclic alcohol - Tertiary alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.
• 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

Propiedades químicas y físicas

• Peso molecular: 404.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 404.293 Da
• Monoisotopic Mass: 404.293 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 708.000
• 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