Indaconitine - Moligand™, ≥98% , CAS No.4491-19-4

CAS: 4491-19-4 Cat. No.: I664382 Formula: C₃₄H₄₇NO₁₀ Molecular Weight: 629.74

GRADE & PURITY Moligand™, ≥98%

Synonyms

15-Deoxyaconitine

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Indaconitine is a natural compound.

Specifications

Synonyms

15-Deoxyaconitine

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
• IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• InChIKey: PHDZNMWTZQPAEW-ZIVNFORMSA-N
• INCHI: 1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1
• Isomeric SMILES: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
• Molecular Weight: 629.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aconitane-type diterpenoid alkaloids
• Alternative Parents: Quinolidines Benzoic acid esters Alkaloids and derivatives Benzoyl derivatives Azepanes Piperidines Dicarboxylic acids and derivatives Tertiary alcohols Trialkylamines Secondary alcohols Amino acids and derivatives Cyclic alcohols and derivatives Carboxylic acid esters Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organopnictogen compounds Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aconitane-type diterpenoid alkaloid - Benzoate ester - Quinolidine - Benzoic acid or derivatives - Alkaloid or derivatives - Benzoyl - Azepane - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Piperidine - Cyclic alcohol - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxide - Amine - Carbonyl group - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.
• External Descriptors: diterpenoid

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

• Sensitivity: Light sensitive
• Molecular Weight: 629.700 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 629.32 Da
• Monoisotopic Mass: 629.32 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1180.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1