Triptonolide - ≥97% , CAS No.79548-61-1

CAS: 79548-61-1 Cat. No.: T974448 分子式: C₂₀H₂₂O₄ 分子量: 326.400

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2=O)COC4=O)C)O
• IUPAC Name: (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
• InChIKey: MHZZHUMKOAYLPH-MGPUTAFESA-N
• INCHI: 1S/C20H22O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15,22H,6-9H2,1-3H3/t15-,20+/m0/s1
• 分子量: 326.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid lactones
• Alternative Parents: 17-oxosteroids 6-oxosteroids Hydroxysteroids Oxasteroids and derivatives Phenanthrenes and derivatives Tetralins Cumenes Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids Butenolides Enoate esters Vinylogous acids Lactones Monocarboxylic acids and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Steroid lactone - 4-hydroxysteroid - Hydroxysteroid - 17-oxosteroid - Oxosteroid - 6-oxosteroid - 16-oxasteroid - Phenanthrene - Tetralin - Cumene - Aryl ketone - Aryl alkyl ketone - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - 2-furanone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Vinylogous acid - Dihydrofuran - Carboxylic acid ester - Ketone - Lactone - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid 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

化学的性質と物理的性質

• 分子量: 326.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 326.152 Da
• Monoisotopic Mass: 326.152 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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