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
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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.