Drupacine , CAS No.49686-57-9

CAS: 49686-57-9 Cat. No.: D1238280 PubChem CID: 21586622

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: COC12CC34CCCN3CC(O1)C5=CC6=C(C=C5C4C2O)OCO6
• IUPAC Name: (1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
• InChIKey: KYTDBKDWDOVRLJ-FLXSYLCISA-N
• INCHI: 1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14-,15+,16-,17-,18+/m0/s1
• 이성체 SMILES: CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6
• 대체 CAS: 49686-57-9
• PubChem CID: 21586622
• MeSH 용어: drupacine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Cephalotaxus alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Cephalotaxus alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cephalotaxus alkaloids
• Alternative Parents: Benzazepines Benzodioxoles Ketals Azepines Aralkylamines 1,4-oxazepines N-alkylpyrrolidines Benzenoids Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalotaxine - Cephalotaxus alkaloid skeleton - Benzazepine - Benzodioxole - Para-oxazepine - Azepine - Ketal - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Cyclic alcohol - Pyrrolidine - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Oxacycle - Acetal - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group.
• 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

화학 및 물리적 특성

• 분자량: 331.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 331.142 Da
• Monoisotopic Mass: 331.142 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 49686-57-9. InChIKey KYTDBKDWDOVRLJ-FLXSYLCISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.