Cyclosporin B , CAS No.63775-95-1

CAS: 63775-95-1 Cat. No.: C330625 Formula: C₆₁H₁₀₉N₁₁O₁₂ Peso molecolare: 1188.59 Numero EC: 806-433-9 PubChem CID: 12797522

Synonyms

EX-A2528 | SR-01000872583-1 | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-en-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28,30-decamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Cyclosporin B is an immunosuppressant that has revolutionized organ transplantation through its use in the prevention of graft rejection. A group of nonpolar cyclic oligopeptides with immunosuppressant activity.

Specifications

Sinonimi

EX-A2528 | SR-01000872583-1 | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-en-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28,30-decamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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

Nomi e identificatori

Sorrisi canonici

CC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C)O

IUPAC Name

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28,30-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

InChIKey

UCOQITKXMNKTKF-MXGZYYNMSA-N

INCHI

1S/C61H109N11O12/c1-25-26-27-39(14)51(74)50-55(78)64-41(16)56(79)66(18)32-47(73)67(19)43(28-33(2)3)54(77)65-48(37(10)11)60(83)68(20)44(29-34(4)5)53(76)62-40(15)52(75)63-42(17)57(80)69(21)45(30-35(6)7)58(81)70(22)46(31-36(8)9)59(82)71(23)49(38(12)13)61(84)72(50)24/h25-26,33-46,48-51,74H,27-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/b26-25+/t39-,40+,41+,42-,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1

Isomeri SMILES

C/C=C/C[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C)O

PubChem CID

12797522

Peso molecolare

1188.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Peptoid-peptide hybrids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Peptoid-peptide hybrids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclosporins
• Alternative Parents: Oligopeptides Macrolactams Alpha amino acids and derivatives Tertiary carboxylic acid amides Secondary carboxylic acid amides Secondary alcohols Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Cyclosporin-backbone - Alpha-oligopeptide - Macrolactam - Alpha-amino acid or derivatives - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in chloroform, and methanol.
• Indice di rifrazione: n20D1.47 (Predicted)
• Rotazione specifica [α]: α20/D -231°, c = 0.1 in chloroform
• Punto di ebollizione (°C): 1289.67° C at 760 mmHg (Predicted)
• Punto di fusione (°C): 140-143° C
• Peso molecolare: 1188.600 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 1187.83 Da
• Monoisotopic Mass: 1187.83 Da
• Topological Polar Surface Area: 279.000 Ų
• Heavy Atom Count: 84
• Formal Charge: 0
• Complexity: 2310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1