Adenanthin , CAS No.111917-59-0

CAS: 111917-59-0 Cat. No.: A1287984 PubChem CID: 15011073

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C

IUPAC Name

[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

InChIKey

WQVYSFSBBFDGRG-FYHXSELJSA-N

INCHI

1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1

Isomere SMILES

CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C

PubChem CID

15011073

MeSH-Eintrag

adenanthin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Kaurane diterpenoids
• Alternative Parents: Tricarboxylic acids and derivatives Alpha-acyloxy ketones Secondary alcohols Ketones Cyclic alcohols and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Kaurane diterpenoid - Tricarboxylic acid or derivatives - Alpha-acyloxy ketone - Cyclic alcohol - Secondary alcohol - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 490.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 490.22 Da
• Monoisotopic Mass: 490.22 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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