Scutebarbatine A - ≥96% , CAS No.176520-13-1

CAS: 176520-13-1 Cat. No.: S768495 PubChem CID: 45110781

GRADE & PURITY ≥96%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C
• IUPAC Name: [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
• InChIKey: CFCKNUOZCOKYOO-JUJIBZTHSA-N
• INCHI: 1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24-,26+,27+,30-,31+,32+/m1/s1
• Isomeric SMILES: CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C
• PubChem CID: 45110781
• MeSH Entry Terms: scutebarbatine A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Colensane and clerodane diterpenoids Tricarboxylic acids and derivatives Pyridinecarboxylic acids Butenolides Cyclitols and derivatives Tertiary alcohols Enoate esters Heteroaromatic compounds Lactones Azacyclic compounds Oxacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Clerodane diterpenoid - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tricarboxylic acid or derivatives - Cyclitol or derivatives - 2-furanone - Pyridine - Cyclic alcohol - Dihydrofuran - Heteroaromatic compound - Tertiary alcohol - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactone - Carboxylic acid ester - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Alcohol - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• 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: 558.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 558.237 Da
• Monoisotopic Mass: 558.237 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1150.000
• 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