Information
Crassicauline A, a diterpenoid alkaloid in Aconitum herbs, is an analgesic drug clinically used in China.
| ALogP | 0.804 |
|---|---|
| Rotatable Bond | 12 |
| 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 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| 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 |
| 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 |
