Demecolcine solution - 10μg/mL in DMSO , CAS No.477-30-5

CAS: 477-30-5 Cat. No.: D768321 분자식: C₂₁H₂₅NO₅ 분자량: 371.43 EC 번호: 207-514-6 PubChem CID: 220401

GRADE & PURITY 10μg/mL in DMSO

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

사양 및 순도

10μg/mL in DMSO

보관 조건

Store at 2-8°C,Protected from light,Argon charged

배송

Wet ice

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이름과 식별자

정식 스마일

CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

IUPAC Name

(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one

InChIKey

NNJPGOLRFBJNIW-HNNXBMFYSA-N

INCHI

1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1

이성체 SMILES

CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

PubChem CID

220401

분자량

371.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • 분류 Tropones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• 분류: Tropones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropones
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers Cyclic ketones Dialkylamines Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anisole - Tropone - Alkyl aryl ether - Aralkylamine - Benzenoid - Cyclic ketone - Secondary aliphatic amine - Ether - Secondary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
• External Descriptors: alkaloid - secondary amino compound

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

• 용해성: DMSO: 10 mg/mL
• 분자량: 371.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 371.173 Da
• Monoisotopic Mass: 371.173 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 653.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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