structural formula

business number	015u
molecular formula	c21h32o5
molecular weight	364.48
label	tetrahydroe, tetrahydrocompound e, urocortisone, the, 3.alpha.,17,21-trihydroxy-5-.beta.-pregnane-11,20-dione

• 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:53-05-4

mdl number:none

einecs number:none

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. character:crystal.

2. density (g/ml,25/4℃): undetermined

3. relative vapor density (g/ml,air=1): undetermined

4. melting point (ºc): 190

5. boiling point (ºc,normal pressure): undetermined

6. boiling point (ºc,5.2kpa): undetermined

7. refractive index: undetermined

8. flashpoint (ºc): undetermined

9. specific optical rotation (º):[α]_d ²⁵ +85.5°(in absolute ethanol).

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa,25ºc): undetermined

12. saturated vapor pressure (kpa,60ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. oil and water (octanol/log value of the partition coefficient (water): undetermined

17. explosion limit (%,v/v): undetermined

18. lower explosion limit (%,v/v): undetermined

19. solubility: 1g the product is soluble in6mlwater,40mlethanol,420mlchloroform, insoluble in ether. its solubility decreases with increasing temperature.

toxicological data

none yet

ecological data

none yet

molecular structure data

1. molar refractive index: 95.73

2. molar volume (m³/mol）：291.7

3. isotonic ratio(90.2k)：793.3

4. surface tension(dyne/cm)：54.6

5. polarizability(10-24cm³)：37.95

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp):2.2

2. hydrogen bondingnumber of donors: 3

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 2

5. number of tautomers: 9

6. topological molecular polar surface area (tpsa):94.8

7. number of heavy atoms: 26

8. surface charge: 0

9. complexity: 632

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 8

12. the number of uncertain atomic stereocenters: 0

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

this product should be sealed and stored in a cool, dry place away from light.

synthesis method

none yet

purpose

biochemical research. standard substance for determination of tetrahydrocortisone in body fluids.

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