Ganoderic Acid S , CAS No.104759-35-5

CAS: 104759-35-5 Cat. No.: G1293420 PubChem CID: 12444571

Storage

Room temperature

Shipped In

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Specifications

保管条件

Room temperature

入荷

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名前と識別子

• カノニカル・スマイル: CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
• IUPAC Name: (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• InChIKey: AQUHIKXTCOSRFY-YAMUFALGSA-N
• INCHI: 1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1
• 異性体SMILES: C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
• 代替CAS番号: 104759-35-5
• PubChem CID: 12444571
• MeSH用語: ganoderic acid S

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Bile acids, alcohols and derivatives Steroid acids 3-oxo-5-alpha-steroids 3-oxo delta-7-steroids 14-alpha-methylsteroids Delta-7-steroids Medium-chain fatty acids Unsaturated fatty acids Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cholane-skeleton - Bile acid, alcohol, or derivatives - Steroid acid - 3-oxo-delta-7-steroid - 3-oxosteroid - 14-alpha-methylsteroid - Oxosteroid - 3-oxo-5-alpha-steroid - Delta-7-steroid - Steroid - Medium-chain fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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: 452.700 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 452.329 Da
• Monoisotopic Mass: 452.329 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 950.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1