CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 236.6 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated] |
|---|
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
COMPUTED DESCRIPTORS
| Molecular Weight | 645.7 g/mol |
|---|---|
| XLogP3 | 0.3 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 11 |
| Exact Mass | 645.31491132 g/mol |
| Monoisotopic Mass | 645.31491132 g/mol |
| Topological Polar Surface Area | 153 Ų |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Complexity | 1210 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 14 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Aconitine is a diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. It is functionally related to an aconitane.