CID 442111 , CAS No.23360-92-1

CAS: 23360-92-1 Cat. No.: C1011366 PubChem CID: 442111

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
• IUPAC Name: methyl (13S,15R,16R,18S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate
• InChIKey: LPGWZGMPDKDHEP-HLTPFJCJSA-N
• INCHI: 1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1
• Isomères SMILES: CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
• CAS alternatif: 23360-92-1
• PubChem CID: 442111
• Termes d'entrée MeSH: leurosine;leurosine sulfate (1:1), (3'alpha,4'alpha)-isomer;leurosine sulfate (2:1), (3'alpha,4'alpha)-isomer;leurosine sulfate, (3'alpha,4'alpha)-isomer

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Vinca alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Vinca alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinca alkaloids
• Alternative Parents: Carbazoles 3-alkylindoles Tricarboxylic acids and derivatives Dialkylarylamines Anisoles Aralkylamines 1,4-oxazepines Alkyl aryl ethers Epoxypiperidines Piperidines N-alkylpyrrolidines Heteroaromatic compounds Pyrroles Tertiary alcohols Methyl esters Cyclic alcohols and derivatives Trialkylamines Amino acids and derivatives Oxacyclic compounds Epoxides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Vinca alkaloid skeleton - Carbazole - 3-alkylindole - Indole - Indole or derivatives - Tricarboxylic acid or derivatives - Anisole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Para-oxazepine - Alkyl aryl ether - Epoxypiperidine - Aralkylamine - Piperidine - Benzenoid - N-alkylpyrrolidine - Cyclic alcohol - Heteroaromatic compound - Pyrrole - Pyrrolidine - Tertiary alcohol - Methyl ester - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Oxacycle - Ether - Carboxylic acid derivative - Oxirane - Dialkyl ether - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Alcohol - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vinca alkaloids. These are alkaloids with a dimeric chemical structure composed of an indole nucleus (catharanthine), and a dihydroindole nucleus (vindoline), joined together.
• External Descriptors: Indole alkaloids

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

Propriétés chimiques et physiques

• Poids moléculaire: 809.000 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 808.405 Da
• Monoisotopic Mass: 808.405 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1750.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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