12-Ethyl-9-hydroxycamptothecin - ≥98% , CAS No.119577-28-5

CAS: 119577-28-5 Cat. No.: E651740 분자식: C₂₂H₂₀N₂O₅ 분자량: 392.4 PubChem CID: 135423054

등급 & 순도 ≥98%

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

12-Ethyl-9-hydroxycamptothecin is a derivative of Camptothecin. Camptothecin (CPT), a kind of alkaloid, is a DNA topoisomerase I (Topo I) inhibitor with an IC 50 of 679 nM.

In Vitro

12-Ethyl-9-hydroxycamptothecin is a derivative of Camptothecin. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

사양

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

12-Ethyl-9-hydroxycamptothecin is a derivative of Camptothecin. Camptothecin (CPT), a kind of alkaloid, is a DNA topoisomerase I (Topo I) inhibitor with an IC 50 of 679 nM.

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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순수함

≥98%

이름과 식별자

정식 스마일

CCC1=C2C(=C(C=C1)O)C=C3CN4C(=CC5=C(C4=O)COC(=O)C5(CC)O)C3=N2

IUPAC Name

(19S)-5,19-diethyl-8,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

InChIKey

KWUQFLSWWSXTSZ-QFIPXVFZSA-N

INCHI

1S/C22H20N2O5/c1-3-11-5-6-17(25)13-7-12-9-24-16(19(12)23-18(11)13)8-15-14(20(24)26)10-29-21(27)22(15,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

PubChem CID

135423054

분자량

392.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Camptothecins

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Camptothecins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Camptothecins
• Alternative Parents: Terpene lactones Sesquiterpenoids Pyranoindolizines Quinolines and derivatives Pyranopyridines Polyhalopyridines N-acylpyrrolidines Methylpyridines Hydroxypyridines Fatty acid esters Dihydropyridines Dihydropyranones 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Tertiary carboxylic acid amides Tertiary alcohols Secondary ketimines Heteroaromatic compounds Lactones Lactams Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Camptothecin - Terpene lactone - Farsesane sesquiterpenoid - Sesquiterpenoid - Pyranoindolizine - Quinoline - Pyranopyridine - Pyrrolopyridine - Indolizine - Polyhalopyridine - N-acylpyrrolidine - 1-hydroxy-2-unsubstituted benzenoid - Methylpyridine - Hydroxypyridine - Fatty acid ester - Dihydropyridine - Dihydropyranone - Fatty acyl - Benzenoid - Pyridine - Pyran - N-acyl-amine - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary alcohol - Secondary ketimine - Pyrrolidine - Lactone - Lactam - Ketimine - Carboxylic acid ester - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).
• 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

• 용해성: DMSO : 83.33 mg/mL (212.36 mM; Need ultrasonic)
• 분자량: 392.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 392.137 Da
• Monoisotopic Mass: 392.137 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 820.000
• 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