Cacotheline Monohydrate - ≥98%(T) , CAS No.561-20-6

CAS: 561-20-6 Cat. No.: C153784 Formule: C₂₁H₂₁N₃O₇·HNO₃·H₂O Poids moléculaire: 490.43 Numéro CE: 209-215-6

GRADE & PURITY ≥98%(T)

Synonyms

17-Norcuran-16-propanoic acid, 19,20-didehydro-.beta.,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (.beta.S,16.beta.)- | Cacotheline | EINECS 209-215-6 | [(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0~4,12~.0~4,21~.0~5,10

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonymes

17-Norcuran-16-propanoic acid, 19,20-didehydro-.beta.,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (.beta.S,16.beta.)- | Cacotheline | EINECS 209-215-6 | [(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0~4,12~.0~4,21~.0~5,10

Spécifications et pureté

≥98%(T)

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Pureté

≥98%(T)

Noms et identifiants

• Sourires canoniques: C1CN2CC3=CCOC(C4C3CC2C15C4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
• IUPAC Name: 2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid
• InChIKey: IVEMPCACOMNRGI-OFDJEBHLSA-N
• INCHI: 1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1
• Isomères SMILES: C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
• Numéro ONU: 2811
• Groupe d'emballage: I
• Poids moléculaire: 490.43
• Reaxy-Rn: 102355
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102355&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Delta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Diazaspirononane derivatives Indolines Indolizidines Piperidines N-alkylpyrrolidines Vinylogous amides Trialkylamines Amino acids C-nitro compounds Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Enamines Dialkylamines Dialkyl ethers Hydrocarbon derivatives Organic zwitterions Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Delta amino acid or derivatives - Diazaspirononane - Indole or derivatives - Dihydroindole - Indolizidine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Vinylogous amide - Organic nitro compound - Amino acid - Ketone - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Organoheterocyclic compound - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Enamine - Ether - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Secondary amine - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic zwitterion - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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

Cibles associées (humaines)

MDA-MB-231 (73002 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 427.400 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 427.138 Da
• Monoisotopic Mass: 427.138 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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