Maytansinoid - Moligand™,≥98% , CAS No.57103-68-1

CAS: 57103-68-1 Cat. No.: M596354 Molecular Weight: 565.05 EC Number: 680-675-1 PubChem CID: 9915934

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-o-De(2-(acetylmethylamino)-1-oxopropyl)maytansine | MFCD28144515 | Ansamitocin P-0Ansamitocin P-0 | (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-Chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacos

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Maytansinol (Ansamitocin P-0) inhibits microtubule assembly and causes microtubule disassembly in vitro.

Specifications

Synonyms

3-o-De(2-(acetylmethylamino)-1-oxopropyl)maytansine | MFCD28144515 | Ansamitocin P-0Ansamitocin P-0 | (1S, 2R, 3S, 5S, 6S, 16E, 18E, 20R, 21S)-11-Chloro-6, 21-dihydroxy-12, 20-dimethoxy-2, 5, 9, 16-tetramethyl-4, 24-dioxa-9, 22-diazatetracyclo[19.3.1.110, 14.03, 5]hexacos

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)O)C)C)OC)(NC(=O)O2)O
• IUPAC Name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• InChIKey: QWPXBEHQFHACTK-RZKXNLMUSA-N
• INCHI: 1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21+,22-,25+,27+,28+/m1/s1
• Isomeric 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)O)C)\C)OC)(NC(=O)O2)O
• PubChem CID: 9915934
• Molecular Weight: 565.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Anisoles Alkyl aryl ethers 1,3-oxazinanes Aryl chlorides Tertiary carboxylic acid amides Carbamate esters Secondary alcohols Lactams Oxacyclic compounds Alkanolamines Azacyclic compounds Epoxides Dialkyl ethers Organochlorides Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macrolactam - Anisole - Phenol ether - Alkyl aryl ether - 1,3-oxazinane - Aryl halide - Benzenoid - Oxazinane - Aryl chloride - Carbamic acid ester - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Secondary alcohol - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Oxacycle - Alkanolamine - Ether - Oxirane - Dialkyl ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: 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: 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

Chemical and Physical Properties

• Melt Point(°C): >153ºC (dec.)
• Molecular Weight: 565.100 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 564.224 Da
• Monoisotopic Mass: 564.224 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 993.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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