Elomotecan hydrochloride , CAS No.220997-99-9

CAS: 220997-99-9 Cat. No.: E983942 Formula: C₂₉H₃₃Cl₂N₃O₄ Molecular Weight: 558.500

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

CC[C@]1(CC(=O)OCC2=C1C=C3C4=NC5=C(C=C(C(=C5)Cl)C)C(=C4CN3C2=O)CN6CCC(CC6)C)O.Cl

IUPAC Name

(20R)-6-chloro-20-ethyl-20-hydroxy-7-methyl-10-[(4-methylpiperidin-1-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione;hydrochloride

InChIKey

OLYFGLXPXPABOP-XXIQNXCHSA-N

INCHI

1S/C29H32ClN3O4.ClH/c1-4-29(36)12-26(34)37-15-21-22(29)10-25-27-20(14-33(25)28(21)35)19(13-32-7-5-16(2)6-8-32)18-9-17(3)23(30)11-24(18)31-27;/h9-11,16,36H,4-8,12-15H2,1-3H3;1H/t29-;/m1./s1

Molecular Weight

558.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Sesquiterpenoids Haloquinolines Polyhalopyridines N-acylpyrrolidines Methylpyridines Hydroxypyridines Fatty acid esters Dihydropyridines Aralkylamines Piperidines N-acyl amines Benzenoids Tertiary carboxylic acid amides Tertiary alcohols Secondary ketimines Heteroaromatic compounds Trialkylamines Lactones Lactams Carboxylic acid esters Amino acids and derivatives Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Chloroalkenes Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Farsesane sesquiterpenoid - Sesquiterpenoid - Haloquinoline - Quinoline - Polyhalopyridine - N-acylpyrrolidine - Methylpyridine - Hydroxypyridine - Aralkylamine - Fatty acid ester - Dihydropyridine - Fatty acyl - Benzenoid - Pyridine - Piperidine - N-acyl-amine - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary alcohol - Secondary ketimine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Lactone - Lactam - Ketimine - Carboxylic acid ester - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone 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

Chemical and Physical Properties

• Molecular Weight: 558.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 557.185 Da
• Monoisotopic Mass: 557.185 Da
• Topological Polar Surface Area: 83.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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