Name: Trabectedin - Moligand™, ≥98% , DNA inhibitor, CAS No.114899-77-3, DNA inhibitor
SKU: T128049
Availability: InStock

Trabectedin - Moligand™, ≥98% , DNA inhibitor, CAS No.114899-77-3, DNA inhibitor

CAS: 114899-77-3 Cat. No.: T128049 分子式: C₃₉H₄₃N₃O₁₁S 分子量: 761.84 EC番号: 695-026-8 PubChem CID: 108150

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Trabectedin - Moligand™, ≥98% CAS No(114899-77-3) T128049 by Aladdin Scientific

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注文可能

GRADE & PURITY Moligand™ ? ≥98%

Synonyms

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要 Specifications 製品の性質名前と識別子 Documentation Advanced Data Taxonomic Classification 3 D構造関連ターゲット（人間）関連ターゲット（非人間）作用メカニズム証明書（CoA、COO、BSE/TSEと分析図）化学的性質と物理的性質よくある質問と記事ソリューション計算機レビュー

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Why this grade

Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Protected from light,Store at -20°C,Argon charged Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

概要

Trabectedin is a tetrahydroisoquinoline alkaloid with potent antitumor activity. Trabectedin binds to the minor groove of DNA, blocks transcription of stress-induced proteins, induces DNA backbone cleavage and cancer cells apoptosis, and increases the generation of ROS in MCF-7 and MDA-MB-453 cells. Trabectedin has the potential for soft tissue sarcoma and ovarian cancer research.

Specifications

同義語

仕様と純度

Moligand™, ≥98%

保管条件

Protected from light,Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST, INHIBITOR

作用メカニズム

DNA inhibitor

純度

≥98%

製品の性質

ALogP

3.4

名前と識別子

パブケム・シド

528767531

カノニカル・スマイル

CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

IUPAC Name

[(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

InChIKey

PKVRCIRHQMSYJX-AIFWHQITSA-N

INCHI

1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1

異性体SMILES

CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

PubChem CID

108150

分子量

761.84

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - 分類 Benzene and substituted derivatives
    - Subclass Benzazocines

Kingdom	Organic compounds
Superclass	Benzenoids
分類	Benzene and substituted derivatives
Subclass	Benzazocines
Intermediate Tree Nodes	Not available
Direct Parent	Benzazocines
Alternative Parents	Tetrahydroisoquinolines Alpha amino acids and derivatives Benzodioxoles Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers N-methylpiperazines Aralkylamines Dicarboxylic acids and derivatives Trialkylamines Lactones Hemiaminals Carboxylic acid esters Polyols Oxacyclic compounds Acetals Dialkylthioethers Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzazocine - Tetrahydroisoquinoline - Alpha-amino acid or derivatives - Benzodioxole - Anisole - Alkyl aryl ether - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Dicarboxylic acid or derivatives - Piperazine - 1,4-diazinane - Hemiaminal - Lactone - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Amino acid or derivatives - Acetal - Alkanolamine - Carboxylic acid derivative - Oxacycle - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Ether - Dialkylthioether - Thioether - Polyol - Secondary amine - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
説明	This compound belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.
External Descriptors	tertiary amino compound - acetate ester - polyphenol - organic sulfide - bridged compound - isoquinoline alkaloid - hemiaminal - lactone - azaspiro compound - organic heteropolycyclic compound - oxaspiro compound
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

3 D構造

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レビュー

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Lot Number	Certificate Type	日付	商品
H2521621	Certificate of Analysis	Apr 10, 2025	T128049
H2521622	Certificate of Analysis	Apr 10, 2025	T128049
H2521623	Certificate of Analysis	Apr 10, 2025	T128049

溶解度	25°C: DMSO
感度	Light sensitive；Moisture sensitive
分子量	761.800 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	4
Exact Mass	761.262 Da
Monoisotopic Mass	761.262 Da
Topological Polar Surface Area	194.000 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1450.000
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