DHβE - Moligand™ , CAS No.D609864

CAS: D609864 Cat. No.: D609864 PubChem CID: 31762

GRADE & PURITY Moligand™

Synonyms

Dihydro-beta-erythroidine|DHbetaE|23255-54-1|B-Idroeritroidina [Italian]|Dihydro-|A-erythroidine|beta-ERYTHROIDINE, DIHYDRO-|NSC 9965|ERYTHROIDINE, BETA, DIHYDRO-|BRN 0036193|CHEMBL293950|RBN56W7U63|CHEBI:34705|NSC-9965|(4bs,6s)-6-Methoxy-1,4,6,7,9,10,12,

Storage

Room temperature

Specifications

Synonyms

Dihydro-beta-erythroidine | DHbetaE | 23255-54-1 | B-Idroeritroidina [Italian] | Dihydro- | A-erythroidine | beta-ERYTHROIDINE, DIHYDRO- | NSC 9965 | ERYTHROIDINE, BETA, DIHYDRO- | BRN 0036193 | CHEMBL293950 | RBN56W7U63 | CHEBI:34705 | NSC-9965 | (4bs, 6s)-6-Methoxy-1, 4, 6, 7, 9, 10, 12,

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3CC(=O)OC1
• IUPAC Name: (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),13-dien-4-one
• InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
• INCHI: 1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1
• Isomeric SMILES: CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
• PubChem CID: 31762

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Dihydropyranones N-alkylpyrrolidines Trialkylamines Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Dihydropyranone - Pyran - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: Isoquinoline 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

Chemical and Physical Properties

• Molecular Weight: 275.340 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 275.152 Da
• Monoisotopic Mass: 275.152 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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