GRADE & PURITY ≥97%

Synonyms

AS-75105 | Dibenzo[b,q][1,4,7,10,13,16,19,22,25,28]decaoxacyclotriacontin, 6,7,9,10,12,13,15,16,23,24,26,27,29,30,32,33-hexadecahydro- | MXCSCGGRLMRZMF-UHFFFAOYSA-N | T70432 | 2,3,17,18-Dibenzo-1,4,7,10,13,16,19,22,25,28-decaoxacyclotriaconta-2,17-diene |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-75105 | Dibenzo[b, q][1, 4, 7, 10, 13, 16, 19, 22, 25, 28]decaoxacyclotriacontin, 6, 7, 9, 10, 12, 13, 15, 16, 23, 24, 26, 27, 29, 30, 32, 33-hexadecahydro- | MXCSCGGRLMRZMF-UHFFFAOYSA-N | T70432 | 2, 3, 17, 18-Dibenzo-1, 4, 7, 10, 13, 16, 19, 22, 25, 28-decaoxacyclotriaconta-2, 17-diene |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755866
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755866
• Canonical Smiles: C1COCCOC2=CC=CC=C2OCCOCCOCCOCCOC3=CC=CC=C3OCCOCCO1
• IUPAC Name: 2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene
• InChIKey: MXCSCGGRLMRZMF-UHFFFAOYSA-N
• INCHI: 1S/C28H40O10/c1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26/h1-8H,9-24H2
• Isomeric SMILES: C1COCCOC2=CC=CC=C2OCCOCCOCCOCCOC3=CC=CC=C3OCCOCCO1
• WGK Germany: 3
• Molecular Weight: 536.62
• Beilstein: 1632490
• Reaxy-Rn: 1632489
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1632489&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Benzenoids Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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

Associated Targets(Human)

MCF7 (126967 Activities)

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MIA PaCa-2 (5949 Activities)

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NCI-H460 (60772 Activities)

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HeLa (62764 Activities)

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Associated Targets(non-human)

Gallus gallus (1187 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 106-108 °C
• Molecular Weight: 536.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 536.262 Da
• Monoisotopic Mass: 536.262 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 450.000
• 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