BCECF-AM - 1 mg/mL in DMSO , CAS No.117464-70-7

CAS: 117464-70-7 Cat. No.: B115504 Formule: C₃₉H₃₆O₁₉ Poids moléculaire: 808.69 Numéro CE: 601-479-4

GRADE & PURITY 1 mg/mL in DMSO

Synonyms

BCECF-acetoxymethyl | MFCD00036969 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',7'-dipropanoic acid, 3',6'-bis(acetyloxy)-5(or 6)-[[(acetyloxy)methoxy]carbonyl]-3-oxo-, 2',7'-bis[(acetyloxy)methyl] ester;acetyloxymethyl | 3',6'-bis(acetyloxymethoxy)-2'

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Material is an isomeric mixture of lactones, acetates, and AM esters

Specifications

Synonymes

BCECF-acetoxymethyl | MFCD00036969 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',7'-dipropanoic acid, 3',6'-bis(acetyloxy)-5(or 6)-[[(acetyloxy)methoxy]carbonyl]-3-oxo-, 2',7'-bis[(acetyloxy)methyl] ester;acetyloxymethyl | 3',6'-bis(acetyloxymethoxy)-2'

Spécifications et pureté

1 mg/mL in DMSO

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Sourires canoniques: CC(=O)OCOC1=CC2=C(C=C1CCC(=O)OCOC(=O)C)C3(C4=C(C=C(C=C4)C(=O)OCOC(=O)C)C(=O)O3)C5=C(O2)C=C(C(=C5)CCC(=O)OCOC(=O)C)OCOC(=O)C
• IUPAC Name: acetyloxymethyl 3',6'-bis(acetyloxymethoxy)-2',7'-bis[3-(acetyloxymethoxy)-3-oxopropyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
• InChIKey: NTECHUXHORNEGZ-UHFFFAOYSA-N
• INCHI: 1S/C42H40O21/c1-22(43)52-17-57-34-15-36-32(13-27(34)7-10-38(48)59-19-54-24(3)45)42(31-9-6-29(12-30(31)41(51)63-42)40(50)61-21-56-26(5)47)33-14-28(8-11-39(49)60-20-55-25(4)46)35(16-37(33)62-36)58-18-53-23(2)44/h6,9,12-16H,7-8,10-11,17-21H2,1-5H3
• Isomères SMILES: CC(=O)OCOC1=CC2=C(C=C1CCC(=O)OCOC(=O)C)C3(C4=C(C=C(C=C4)C(=O)OCOC(=O)C)C(=O)O3)C5=C(O2)C=C(C(=C5)CCC(=O)OCOC(=O)C)OCOC(=O)C
• WGK Allemagne: 1
• Poids moléculaire: 808.69
• Reaxy-Rn: 33576782
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33576782&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: m-Phthalate esters M-phthalic acid and derivatives Diarylethers Phthalides Benzofuranones Isobenzofurans Fatty acid esters Acylals Lactones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Phthalate ester - Meta-phthalic acid ester - Meta_phthalic_acid - Diaryl ether - Isobenzofuranone - Phthalide - Benzofuranone - Isocoumaran - Isobenzofuran - Acylal - Fatty acid ester - Fatty acyl - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Ether - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 692.41°C
• Poids moléculaire: 880.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 27
• Exact Mass: 880.206 Da
• Monoisotopic Mass: 880.206 Da
• Topological Polar Surface Area: 264.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Références

1. Xinyu Yao, Jinying Gao, Lanqiao Wang, Xiaoning Hou, Litao Ge, Xinxin Qin, Jiazhang Qiu, Xuming Deng, Wei Li, Jianfeng Wang.  (2024)  Cananga oil inhibits Salmonella infection by mediating the homeostasis of purine metabolism and the TCA cycle.  JOURNAL OF ETHNOPHARMACOLOGY,      [PMID:38325671] [10.1016/j.jep.2024.117864]

2. Liang Peng, Chao Ma, Xiujuan Huang, Zhang Minrui, Xueni Huang, Lining Qi, Pimin Gong.  (2025)  Extracellular pH Modulates Intracellular Protein Aggregation to Balance Spray-Drying Resistance and Revival Kinetics of Dormant Lactobacillus bulgaricus.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.107398]