Brovincamine , CAS No.57475-17-9

CAS: 57475-17-9 Cat. No.: B1055199 PubChem CID: 68771

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CCC12CCCN3C1C4=C(CC3)C5=C(N4C(C2)(C(=O)OC)O)C=C(C=C5)Br
• IUPAC Name: methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
• InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
• INCHI: 1S/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/t18-,20+,21+/m1/s1
• 이성체 SMILES: CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)Br
• 대체 CAS: 57475-17-9,84964-12-5 (fumarate1:1)
• PubChem CID: 68771
• MeSH 용어: 11-bromovincamine;11-bromovincamine fumarate (1:1);bromovincamine fumarate;brovincamine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Eburnan-type alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Eburnan-type alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Eburnan-type alkaloids
• Alternative Parents: Indolonaphthyridine alkaloids Beta carbolines 3-alkylindoles Alpha amino acids and derivatives Naphthyridines Aralkylamines Piperidines Aryl bromides Benzenoids Pyrroles Methyl esters Heteroaromatic compounds Trialkylamines Alkanolamines Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Eburna alkaloid - Indolo[3,2-1de][1,5]naphthyridine - Pyridoindole - Beta-carboline - Naphthyridine - 3-alkylindole - Diazanaphthalene - Alpha-amino acid or derivatives - Indole - Indole or derivatives - Aralkylamine - Piperidine - Benzenoid - Aryl bromide - Aryl halide - Methyl ester - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Alkanolamine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1.
• 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

화학 및 물리적 특성

• 분자량: 433.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 432.105 Da
• Monoisotopic Mass: 432.105 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 633.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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