PG-701 , CAS No.583028-68-6

CAS: 583028-68-6 Cat. No.: P991654 Peso molecular: 376.4 PubChem CID: 10317383

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5(CC7C4(C2O)O7)O)COC6=O)C
• IUPAC Name: (1S,2S,4S,5S,7R,8R,9S,11S,13R)-8,13-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
• InChIKey: OKRSVUYYCJPECG-LFGMFVMYSA-N
• INCHI: 1S/C20H24O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,15,22-23H,4-7H2,1-3H3/t11-,12-,13-,15+,16-,17+,18-,19+,20+/m0/s1
• Isómeros SMILES: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@]5(C[C@H]7[C@]4([C@@H]2O)O7)O)COC6=O)C
• PubChem CID: 10317383
• Peso molecular: 376.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxepanes
• Alternative Parents: Butenolides Tertiary alcohols Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oxepane - 2-furanone - Cyclic alcohol - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxylic acid ester - Lactone - Secondary alcohol - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 376.400 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 376.152 Da
• Monoisotopic Mass: 376.152 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 866.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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