Didemnin B - Moligand™, ≥99% , CAS No.77327-05-0

CAS: 77327-05-0 Cat. No.: D647942 Fórmula: C₅₇H₈₉N₇O₁₅ Peso molecular: 1112.35 PubChem CID: 122651

GRADE & PURITY Moligand™, ≥99%

Synonyms

SCHEMBL1346816 | (2S)-N-[(1R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-12-hydroxy-3-isobutyl-8-isopropyl-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-13-[(1S)-1-methylpropyl]-2,5,7,10,15,19,22-heptaoxo-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-

Storage

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

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

SCHEMBL1346816 | (2S)-N-[(1R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-12-hydroxy-3-isobutyl-8-isopropyl-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-13-[(1S)-1-methylpropyl]-2,5,7,10,15,19,22-heptaoxo-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-

Especificações e pureza

Moligand™, ≥99%

Condições de armazenamento de armazenamento

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

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O
• IUPAC Name: (2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
• InChIKey: KYHUYMLIVQFXRI-SJPGYWQQSA-N
• INCHI: 1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
• SMILES isoméricas: CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O
• CAS alternativo: 77327-05-0
• PubChem CID: 122651
• Termos de entrada MeSH: didemnin A;didemnin A, N-(1-(2-hydroxy-1-oxopropyl)-L-prolyl)-, (S)-;didemnin A, N-(2-hydroxy-1-oxopropyl)-, (S)-;didemnin B;didemnin C;didemnin D;didemnin E;didemnins;NSC 325319;oncoprecipitin A
• Peso molecular: 1112.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic depsipeptides
• Alternative Parents: Macrolide lactams Alpha amino acid esters Macrolactams Proline and derivatives Alpha amino acid amides Anisoles Pyrrolidinecarboxamides Methoxybenzenes N-acylpyrrolidines Phenoxy compounds Alkyl aryl ethers Alpha-acyloxy ketones Dicarboxylic acids and derivatives Cyclic carboximidic acids Tertiary carboxylic acid amides Lactones Lactams Secondary alcohols Cyclic ketones Carboxylic acid esters Polyols Azacyclic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclic depsipeptide - Macrolide lactam - Alpha-amino acid ester - Proline or derivatives - Macrolactam - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - N-acylpyrrolidine - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Alpha-acyloxy ketone - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Pyrrolidine - Cyclic carboximidic acid - Tertiary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Ketone - Lactam - Lactone - Secondary alcohol - Cyclic ketone - Oxacycle - Carboximidic acid - Carboximidic acid derivative - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Polyol - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
• External Descriptors: cyclodepsipeptide

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

Alvos associados (humanos)

HT-29 (80576 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SK-MEL-28 (48833 Activities)

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Alvos associados (não humanos)

Oryctolagus cuniculus (11301 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

P388 (20296 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 100 mg/mL (89.90 mM; Need ultrasonic)
• Sensibilidade: Moisture sensitive
• Peso molecular: 1112.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 15
• Exact Mass: 1111.64 Da
• Monoisotopic Mass: 1111.64 Da
• Topological Polar Surface Area: 288.000 Ų
• Heavy Atom Count: 79
• Formal Charge: 0
• Complexity: 2150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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