Vertine , CAS No.10308-13-1

CAS: 10308-13-1 Cat. No.: V1002484 PubChem CID: 5315204

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C3CC(CC4N3CCCC4)OC(=O)C=CC5=CC2=C(C=C5)O)OC
• IUPAC Name: (1S,13Z,17S,19R)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one
• InChIKey: WCZWUYYJZVBKDZ-VMSBZHFZSA-N
• INCHI: 1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18+,22+/m1/s1
• Isomeric SMILES: COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC
• Alternate CAS: 10308-13-1
• PubChem CID: 5315204
• MeSH Entry Terms: cryogenine;cryogenine, (10alpha)-isomer;vertine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolizidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolizidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolizidines
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Piperidines Enoate esters Trialkylamines Lactones Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinolizidine - Anisole - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Piperidine - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Lactone - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolizidines. These are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative.
• 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

Chemical and Physical Properties

• Molecular Weight: 435.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 435.205 Da
• Monoisotopic Mass: 435.205 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 698.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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