CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Glossy solid; [Merck Index] |
|---|---|
| Color/Form | GLOSSY FLAKES FROM ETHER |
| Melting Point | 142.5 °C |
| Solubility | SOL IN METHANE, ETHANOL, ACETONE, ACETIC ACID, CHLOROFORM, ETHER, BENZENE |
| Optical Rotation | SPECIFIC OPTICAL ROTATION: -110.5 DEG @ 23 °C/D (ALC); -101 °C @ 23 °C/D (0.1 N HCL) |
| Chemical Classes | Biological Agents -> Plant Toxins |
COMPUTED DESCRIPTORS
| Molecular Weight | 405.6 g/mol |
|---|---|
| XLogP3 | 3.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 405.28790873 g/mol |
| Monoisotopic Mass | 405.28790873 g/mol |
| Topological Polar Surface Area | 66.8 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 682 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 6 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Cassaine is a tricyclic diterpenoid isolated from several plant species of the genus Erythrophleum. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antihypertensive agent, a poison and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a tertiary amino compound, an enoate ester and an organic hydroxy compound. It derives from a hydride of a podocarpane.