Crassicauline A
[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
Also Known As: Crassicauline A|Somantadine|Crassicauline I|Crassicauline-A|8-O-Acetylforestine|Crassicauline A [M+H]+|3-Deoxyyunaconitine;Crassicaulin A|Bulleyaconitine A; Crassicauline A|9165AF|s9398|[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|B0005-465426|Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8-acetate 14-(4-methoxybenzoate), (1alpha,6alpha,14alpha,16beta)-|(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|[8-acetoxy-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|8-(ACETYLOXY)-11-ETHYL-5-HYDROXY-6,16,18-TRIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECAN-4-YL 4-METHOXYBENZOATE|8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
| Molecular Formula | C35H49NO10 |
|---|---|
| Molecular Weight | 643.33563 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 122.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Exact Mass | 643.33563 |
| Monoisotopic Mass | 643.33563 |
| Heavy Atoms | 46 |
| Complexity | 1190.0 |
Chemical Identifiers
| CAS Number | 79592-91-9 |
|---|---|
| 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 |
| InChIKey | GAZDXIGXYWVWQX-UHFFFAOYSA-N |
Product Overview
Crassicauline A (CAS 79592-91-9), with molecular formula C35H49NO10 and molecular weight 643.33563 g/mol. IUPAC: [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.