Crassicauline A - ≥98% , CAS No.79592-91-9

CAS: 79592-91-9 Cat. No.: C414393 Molecular Weight: 643.76 PubChem CID: 157539

GRADE & PURITY ≥98%

Synonyms

Crassicauline I | Crassicauline-A | 3-Deoxyyunaconitine;Crassicaulin A | DTXSID701000610 | s9398 | CCG-270323 | Bulleyaconitine A; Crassicauline A | BCP25729 | B0005-465426 | Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8-acetate

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Crassicauline A, a diterpenoid alkaloid in Aconitum herbs, is an analgesic drug clinically used in China.

Specifications

Synonyms

Crassicauline I | Crassicauline-A | 3-Deoxyyunaconitine;Crassicaulin A | DTXSID701000610 | s9398 | CCG-270323 | Bulleyaconitine A; Crassicauline A | BCP25729 | B0005-465426 | Aconitane-8, 13, 14-triol, 20-ethyl-1, 6, 16-trimethoxy-4-(methoxymethyl)-, 8-acetate

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Crassicauline A, a diterpenoid alkaloid in Aconitum herbs, is an analgesic drug clinically used in China.

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.

Purity

≥98%

Product Properties

• ALogP: 0.804
• Rotatable Bond: 12

Names and Identifiers

• Pubchem Sid: 504757421
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757421
• Canonical Smiles: CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
• IUPAC Name: [8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
• InChIKey: GAZDXIGXYWVWQX-UHFFFAOYSA-N
• INCHI: 1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3
• Isomeric SMILES: CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
• PubChem CID: 157539
• Molecular Weight: 643.76

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: P-methoxybenzoic acids and derivatives Benzoic acid esters Quinolidines Alkaloids and derivatives Benzoyl derivatives Anisoles Methoxybenzenes Phenoxy compounds Azepanes Alkyl aryl ethers Dicarboxylic acids and derivatives Piperidines Tertiary alcohols Amino acids and derivatives Trialkylamines Cyclic alcohols and derivatives Carboxylic acid esters Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aconitane-type diterpenoid alkaloid - P-methoxybenzoic acid or derivatives - Benzoate ester - Quinolidine - Alkaloid or derivatives - Benzoic acid or derivatives - Anisole - Methoxybenzene - Phenoxy compound - Benzoyl - Phenol ether - Azepane - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Piperidine - Dicarboxylic acid or derivatives - Cyclic alcohol - Tertiary alcohol - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Ether - Organic oxygen compound - Amine - Carbonyl group - Organopnictogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - 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: 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

• Sensitivity: sensitive to light
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 155.336364898542
• Molecular Weight: 643.800 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 643.336 Da
• Monoisotopic Mass: 643.336 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 13
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1