Dendrobine - Moligand™, ≥98% , CAS No.2115-91-5

CAS: 2115-91-5 Cat. No.: D302777 분자식: C₁₆H₂₅NO₂ 분자량: 263.37

등급 & 순도 Moligand™, ≥98%

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 -20°C,Argon charged

Shipped In

Ice chest + Ice pads

사양

동의어

(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

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

Pubchem Sid

508815126

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508815126

정식 스마일

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

이성체 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

분자량

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
    • 분류 Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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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관련 대상(비인간)

RAW264.7 (28094 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: ≥60 mg/mL in MeOH
• 감도: light sensitive;Moisture sensitive
• 녹는점(°C): 134-136℃
• 분자량: 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