Bruceine E , CAS No.21586-90-3

CAS: 21586-90-3 Cat. No.: B956682 Fórmula: C₂₀H₂₈O₉ Peso molecular: 412.4 PubChem CID: 5315510

Storage

Room temperature

Especificações

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O

IUPAC Name

(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one

InChIKey

ZBXITHPYBBXZRG-QYUWQHSUSA-N

INCHI

1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1

SMILES isoméricas

CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O

PubChem CID

5315510

Peso molecular

412.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Quassinoids
• Alternative Parents: Triterpenoids Naphthopyrans Naphthalenes Furopyrans Delta valerolactones Oxepanes Pyrans Oxanes Tetrahydrofurans Furans Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Polyols Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Polycyclic triterpenoid - Triterpenoid - C-20 quassinoid skeleton - Quassinoid - Naphthopyran - Naphthalene - Furopyran - Oxepane - Delta_valerolactone - Delta valerolactone - Pyran - Oxane - Furan - Cyclic alcohol - Tertiary alcohol - Tetrahydrofuran - Lactone - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Carbonyl group - Alcohol - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.
• 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

Propriedades químicas e físicas

• Peso molecular: 412.400 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 412.173 Da
• Monoisotopic Mass: 412.173 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 814.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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