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

CAS: 77327-05-0 Cat. No.: D647942 Summenformel: C₅₇H₈₉N₇O₁₅ Molekulargewicht: 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

Synonyme

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-

Spezifikationen & Reinheit

Moligand™, ≥99%

Storage

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

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: 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
• Alternative CAS-Nummer: 77327-05-0
• PubChem CID: 122651
• MeSH-Eintrag: 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
• Molekulargewicht: 1112.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

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HT-29 (80576 Activities)

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SK-MEL-28 (48833 Activities)

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Oryctolagus cuniculus (11301 Activities)

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P388 (20296 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 100 mg/mL (89.90 mM; Need ultrasonic)
• Empfindlichkeit: Moisture sensitive
• Molekulargewicht: 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