Dendrobine - Analytical standard, Moligand™ , CAS No.2115-91-5

CAS: 2115-91-5 Cat. No.: D302778 Fórmula: C₁₆H₂₅NO₂ Peso molecular: 263.37

GRAU & PUREZA Analytical standard, Moligand™

Synonyms

(1S,4S,7S,8R,11R,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one|Dendrobine|Dendroban-12-one

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificações

Sinónimos

(1S,4S,7S,8R,11R,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one | Dendrobine | Dendroban-12-one

Especificações e pureza

Analytical standard, Moligand™

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™, Padrão analítico

Nomes e identificadores

Pubchem Sid

504758785

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758785

Sorrisos canónicos

CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C

IUPAC Name

(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

InChIKey

RYAHJFGVOCZDEI-UFFNCVEVSA-N

INCHI

1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1

SMILES isoméricas

CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C

Peso molecular

263.37

Reaxy-Rn

750211

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=750211&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Oxepanes N-alkylpyrrolidines Gamma butyrolactones Tetrahydrofurans Trialkylamines Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Caprolactone - Oxepane - Gamma butyrolactone - N-alkylpyrrolidine - Pyrrolidine - Tetrahydrofuran - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: indoles

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

Alvos associados (humanos)

HL-60 (67320 Activities)

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MCF7 (126967 Activities)

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SW480 (6023 Activities)

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A549 (127892 Activities)

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Alvos associados (não humanos)

RAW264.7 (28094 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 134-136℃
• Peso molecular: 263.370 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 263.189 Da
• Monoisotopic Mass: 263.189 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 434.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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