Mertansine (DM1 Compound) - ≥98% , CAS No.139504-50-0

CAS: 139504-50-0 Cat. No.: M276427 Formula: C₃₅H₄₈ClN₃O₁₀S Peso molecolare: 738.29 Numero EC: 641-051-4

GRADE & PURITY ≥98%

Synonyms

N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine, L- | CHEBI:82755 | DDZ29HGH0E | Q4515649 | Mertansine (DM1) | maytansinoid DM1 | Mertasine | [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Panoramica

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinonimi

N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine, L- | CHEBI:82755 | DDZ29HGH0E | Q4515649 | Mertansine (DM1) | maytansinoid DM1 | Mertasine | [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

Potent microtubule-targeted cytotoxic agent. Induces mitotic arrest. Inhibits microtubule polymerization. Shows antitumor effects in vivo.

Fonte

Synthetic

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged,Desiccated

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic. Refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504766316

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766316

Sorrisi canonici

CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O

IUPAC Name

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

InChIKey

ANZJBCHSOXCCRQ-FKUXLPTCSA-N

INCHI

1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1

Isomeri SMILES

C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O

Peso molecolare

738.29

Reaxy-Rn

27377451

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27377451&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Alpha amino acid esters Alanine and derivatives Anisoles Alkyl aryl ethers 1,3-oxazinanes Aryl chlorides Tertiary carboxylic acid amides Carbamate esters Organic carbonic acids and derivatives Lactams Carboxylic acid esters Alkanolamines Azacyclic compounds Monocarboxylic acids and derivatives Oxacyclic compounds Alkylthiols Dialkyl ethers Epoxides Carbonyl compounds Organopnictogen compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Macrolactam - Alanine or derivatives - Alpha-amino acid or derivatives - Anisole - Alkyl aryl ether - 1,3-oxazinane - Aryl chloride - Aryl halide - Benzenoid - Oxazinane - Carbamic acid ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Carbonic acid derivative - Alkanolamine - Alkylthiol - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organosulfur compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• External Descriptors: carbamate ester - thiol - organic heterotetracyclic compound - organochlorine compound - epoxide - alpha-amino acid ester - maytansinoid

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

Proprietà chimiche e fisiche

• Solubilità: Slightly soluble in Chloroform and Methanol.
• Sensibilità: Moisture sensitive.
• Peso molecolare: 738.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 737.275 Da
• Monoisotopic Mass: 737.275 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 139504-50-0, the molecular formula is C35H48ClN3O10S, and the molecular weight is 738.29 g/mol. InChIKey ANZJBCHSOXCCRQ-FKUXLPTCSA-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.