digitoxin
Structural formula
| Business number | 03W6 |
|---|---|
| Molecular formula | C23H34O4 |
| Molecular weight | 374.51 |
| label |
Digitoxin, Digitoxin, Dimpodium poison, Digitocin, 3β,14-Dihydroxy-5β,20(22)-cardenolide, 3,14,21-Trihydroxy-20(22)-norcholenic acid lactone, 5β,20(22)-Cardenolide-3β |
Numbering system
CAS number:143-62-4
MDL number:MFCD00003687
EINECS number:205-603-4
RTECS number:FH4975000
BRN number:None
PubChem number:24894291
Physical property data
1. Physical property data:
1.Character: columnar crystal
2.Melting point (℃): 253
3.Solubility Soluble in ethanol, chloroform and acetone, slightly soluble in ethyl acetate, very slightly soluble in water and ether.
Toxicological data
2. Toxicological data:
1, acute toxicity: rat subcutaneous LD50: 16300 ug/kg;
���Rat oral LD50: 26170 ug/kg;
Mouse subcutaneous LD50: 11820 ug/kg；
Mouse subcutaneous LD50: 1131 ug/kg.
Ecological data
3. Ecological data:
Other harmful Effect: This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
五 , Molecular property data: 1. Molar refractive index:102.68 2. Molar volume (m3/ mol):304.0 3. Isotonic specific volume (90.2K): 826.0 4. Surface tension (dyne/cm): 54.4 5. Polarizability（10-24cm3):40.70
Compute chemical data
4. Calculated chemical data:
1. Hydrophobic parameters Calculate reference value (XlogP）：2.6
2. Hydrogen Bonding Number of donors: 2
3. Hydrogen Bonding Number of receptors: 4
4. Rotatable Number of chemical bonds: 1
5. Topological molecules Polar surface area (TPSA）：66.8
6. Heavy atoms Quantity: 27
7. Surface charge ：0
8. Complexity ：686
9. Isotope atomic number:0
10. Determine the number of atomic stereocenters:8
11. Uncertain number of atomic stereocenters:0
12. Determine the number of stereocenters of chemical bonds:0
13. Uncertain number of chemical bond stereocenters:0
14. Number of covalent bond units: 1
Properties and stability
Stable under normal temperature and pressure.
Storage method
Seal and store.
Synthesis method
None
Purpose
For biochemical research.
tom-alt: auto; tab-stops: list 36.0pt” align=left>10. Determine the number of atomic stereocenters:8
11. Uncertain number of atomic stereocenters:0
12. Determine the number of stereocenters of chemical bonds:0
13. Uncertain number of chemical bond stereocenters:0
14. Number of covalent bond units: 1
Properties and stability
Stable under normal temperature and pressure.
Storage method
Seal and store.
Synthesis method
None
Purpose
For biochemical research.
