9-epi-Artemisinin - Moligand™, ≥95% , CAS No.113472-97-2

CAS: 113472-97-2 Cat. No.: E345704 분자식: C₁₅H₂₂O₅ 분자량: 282.33

GRADE & PURITY Moligand™, ≥95%

Synonyms

11-epi-Artemisinin | (1R,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one | 0474Z7MDH1 | epi-artemisinin | 9-Epiartemisinin | 9-epi-Artemisinin | (8as,9s,12s)-3,6,9-trimethyloctahydro-12h-3,12-epoxy[1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

11-epi-Artemisinin | (1R,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one | 0474Z7MDH1 | epi-artemisinin | 9-Epiartemisinin | 9-epi-Artemisinin | (8as,9s,12s)-3,6,9-trimethyloctahydro-12h-3,12-epoxy[1

사양 및 순도

Moligand™, ≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥95%

이름과 식별자

• 정식 스마일: C[C@@H]1CC[C@H]2[C@@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C
• IUPAC Name: (1R,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
• InChIKey: BLUAFEHZUWYNDE-DWIPZSBTSA-N
• INCHI: 1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13-,14-,15-/m1/s1
• 이성체 SMILES: C[C@@H]1CC[C@H]2[C@@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C
• 분자량: 282.33
• Reaxy-Rn: 6770021
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6770021&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Artemisinins Oxepanes Delta valerolactones Trioxanes Oxanes Dialkyl peroxides Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Artemisinin skeleton - Terpene lactone - Sesquiterpenoid - Delta valerolactone - Delta_valerolactone - Oxepane - Oxane - 1,2,4-trioxane - Carboxylic acid ester - Lactone - Dialkyl peroxide - Monocarboxylic acid or derivatives - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 282.330 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 282.147 Da
• Monoisotopic Mass: 282.147 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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