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

CAS: 79548-61-1 Cat. No.: T974448 Molecular Weight: 326.400

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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
• Molecular Weight: 326.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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