(6aR)-14-Hydroxy-6,7-diphenyl-14-oxide-dinaphtho[1,2-d:2',1'-f][1,3,2]dioxaphosphepin - ≥97%,≥99%(ee) , CAS No.956610-76-7

CAS: 956610-76-7 Cat. No.: H282304 Molecular Weight: 500.5

GRADE & PURITY ≥97%,≥99%(ee)

Storage

Room temperature

Specifications

Specifications & Purity

≥97%, ≥99%(ee)

Storage

Room temperature

Purity

≥97%, ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 488198849
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198849
• Canonical Smiles: C1=CC=C(C=C1)C2=CC3=CC=CC=C3C4=C2C5=C(C6=CC=CC=C6C=C5C7=CC=CC=C7)OP(=O)(O4)O
• IUPAC Name: 13-hydroxy-3,23-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• InChIKey: MJERWFPNPBWGNM-UHFFFAOYSA-N
• INCHI: 1S/C32H21O4P/c33-37(34)35-31-25-17-9-7-15-23(25)19-27(21-11-3-1-4-12-21)29(31)30-28(22-13-5-2-6-14-22)20-24-16-8-10-18-26(24)32(30)36-37/h1-20H,(H,33,34)
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC3=CC=CC=C3C4=C2C5=C(C6=CC=CC=C6C=C5C7=CC=CC=C7)OP(=O)(O4)O
• Molecular Weight: 500.5
• Reaxy-Rn: 7575921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7575921&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Aryl phosphodiesters Benzene and substituted derivatives Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylnaphthalene - Aryl phosphodiester - Aryl phosphate - Organic phosphoric acid derivative - Monocyclic benzene moiety - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl 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)

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 500.500 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 500.118 Da
• Monoisotopic Mass: 500.118 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 771.000
• 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