Wilforol A , CAS No.167882-66-8

CAS: 167882-66-8 Cat. No.: W997368 PubChem CID: 10096097

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CC1=C2C(=CC(=C1O)O)C3(CCC4(C5CC(CCC5(CCC4(C3=CC2=O)C)C)(C)C(=O)O)C)C
• IUPAC Name: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
• InChIKey: MIQDJLKXHZPMHH-CPISFEQASA-N
• INCHI: 1S/C29H38O5/c1-16-22-17(13-19(31)23(16)32)27(4)10-12-29(6)21-15-26(3,24(33)34)8-7-25(21,2)9-11-28(29,5)20(27)14-18(22)30/h13-14,21,31-32H,7-12,15H2,1-6H3,(H,33,34)/t21-,25-,26-,27+,28-,29+/m1/s1
• 異性体SMILES: CC1=C2C(=CC(=C1O)O)[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@@]4(C3=CC2=O)C)C)(C)C(=O)O)C)C
• 代替CAS番号: 167882-66-8
• PubChem CID: 10096097
• MeSH用語: wilforol A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenes Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Naphthalene - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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

化学的性質と物理的性質

• 分子量: 466.600 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 466.272 Da
• Monoisotopic Mass: 466.272 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 956.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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