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

CAS: 2115-91-5 Cat. No.: D302778 Formula: C₁₆H₂₅NO₂ Molecular Weight: 263.37

GRADE & PURITY 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

Specifications

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

Specifications & Purity

Analytical standard, Moligand™

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Analytical standard, Moligand™

Names and Identifiers

Pubchem Sid

504758785

Pubchem Sid Url

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

Canonical Smiles

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

Isomeric SMILES

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

Molecular Weight

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
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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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Associated Targets(non-human)

RAW264.7 (28094 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 134-136℃
• Molecular Weight: 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