Pipecuronium , CAS No.68399-58-6

CAS: 68399-58-6 Cat. No.: P667907 Molecular Weight: 602.9

Synonyms

PIPECURONIUM | Pipecurium | CHEBI:8230 | 1N3O74HM92 | UNII-1N3O74HM92 | PIPECURONIUM [VANDF] | PIPECURONIUM [WHO-DD] | DTXSID20860643 | DB01338 | 4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-4-(4,4-dimethylpiperazin-4-ium-1-yl)-2,15-dimethy

Storage

Room temperature

Specifications

Synonyms

PIPECURONIUM | Pipecurium | CHEBI:8230 | 1N3O74HM92 | UNII-1N3O74HM92 | PIPECURONIUM [VANDF] | PIPECURONIUM [WHO-DD] | DTXSID20860643 | DB01338 | 4-[(1S, 2S, 4S, 5S, 7S, 10R, 11S, 13S, 14R, 15S)-5, 14-bis(acetyloxy)-4-(4, 4-dimethylpiperazin-4-ium-1-yl)-2, 15-dimethy

Storage

Room temperature

Product Properties

• ALogP: 4.5

Names and Identifiers

• Canonical Smiles: CC(=O)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChIKey: OWWLUIWOFHMHOQ-XGHATYIMSA-N
• INCHI: 1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
• Isomeric SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C
• Molecular Weight: 602.9
• Reaxy-Rn: 5325535
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5325535&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Androstane steroids N-methylpiperazines Dicarboxylic acids and derivatives Tetraalkylammonium salts Trialkylamines Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid ester - Androstane-skeleton - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Tetraalkylammonium salt - Quaternary ammonium salt - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Organic salt - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• External Descriptors: steroid ester

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(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 602.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 602.477 Da
• Monoisotopic Mass: 602.477 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 43
• Formal Charge: 2
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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