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.
