Buprenorphine dimer , Kappa opioid receptor antagonist, CAS No.1820753-68-1, Kappa opioid receptor antagonist

CAS: 1820753-68-1 Cat. No.: B671308 Molecular Weight: 961.3 PubChem CID: 92042890

Synonyms

Buprenorphine dimer | CHEMBL4594402 | UNII-SE6KE496VO | 6,14-ETHENOMORPHINAN-7-METHANOL, 3,3'-(1,2-ETHANEDIYLBIS(OXY))BIS(17-(CYCLOPROPYLMETHYL)-.ALPHA.-(1,1-DIMETHYLETHYL)-4,5-EPOXY-18,19-DIHYDRO-6-METHOXY-.ALPHA.-METHYL-, (.ALPHA.S,5.ALPHA.,7.ALPHA.)-(.

Storage

Room temperature

Specifications

Synonyms

Buprenorphine dimer | CHEMBL4594402 | UNII-SE6KE496VO | 6, 14-ETHENOMORPHINAN-7-METHANOL, 3, 3'-(1, 2-ETHANEDIYLBIS(OXY))BIS(17-(CYCLOPROPYLMETHYL)-.ALPHA.-(1, 1-DIMETHYLETHYL)-4, 5-EPOXY-18, 19-DIHYDRO-6-METHOXY-.ALPHA.-METHYL-, (.ALPHA.S, 5.ALPHA., 7.ALPHA.)-(.

Storage

Room temperature

Action Type

PARTIAL AGONIST

Mechanism of action

Kappa opioid receptor antagonist

Product Properties

• ALogP: 9.9

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OCCOC7=C8C9=C(CC1C23C9(CCN1CC1CC1)C(O8)C(CC2)(C(C3)C(C)(C(C)(C)C)O)OC)C=C7)O4)CC1CC1)OC)O
• IUPAC Name: (2S)-2-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15
• InChIKey: LEQOVFCHMOTJKU-WJVXOHEGSA-N
• INCHI: 1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-
• Isomeric SMILES: C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OCCOC7=C8C9=C(C[C@@H]1[C@@]23[C@]9(CCN1CC1CC1)[C@@H](O8)[C@@](CC2)([C@H](C3)[C@@](C)(C(C)(C)C)O)OC)C=C7)O4)CC1CC1)OC)(C(C)(C)C)O
• PubChem CID: 92042890
• Molecular Weight: 961.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Tetralins Azaspirodecane derivatives Coumarans Phenol ethers Aralkylamines Alkyl aryl ethers Piperidines Tertiary alcohols Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthrene - Azaspirodecane - Tetralin - Coumaran - Phenol ether - Alkyl aryl ether - Aralkylamine - Piperidine - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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