structural formula

business number	0193
molecular formula	c18h24o2
molecular weight	272.38
label	1,3,5(10)estratriene-3,17α-diol, 1,3,5(10)-estratriene-3,17α-diol, 3,17α-dihydroxy-1,3,5(10)-estratriene

• 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:57-91-0

mdl number:mfcd00064144

einecs number:200-354-8

rtecs number:kg3750000

brn number:none

pubchem number:24894682

physical property data

1. character: hemihydrate is needle crystal(80%ethanol).

2. density ( g/ml,25/4℃) ：1.04

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

4. melting point ( ºc): 220~223℃

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

6. boiling point ( ºc, 1.33pa） :undetermined

7. refractive index: undetermined

8. flashpoint (ºc): undetermined

9. specific optical rotation (º): +53°～56°(c=0.9, dioxane ring)

10. autoignition point or ignition temperature (ºc): not ok

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

12. saturation 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/logarial value of the partition coefficient for water: undetermined

17. explosion limit (%,v/v): not ok

18. lower explosion limit (%,v/v): not ok

19. solubility: soluble in ethanol , acetone and alkaline aqueous solution, 1gsoluble in greater than100mlboiling benzene, slightly soluble in ether and chloroform, insoluble in water and dilute acid.

toxicological data

1, carcinogenicity: guinea pig intramuscular tdlo: 3mg/kg
2, mutagenicity: dna‘s en-us>inhibitiontest system: human cells –not otherwise specified: 100mg/l

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index: 79..50

2. molar volume (m³/mol）：232.6

3. isotonic specific volume (90.2k):615.4

4. surface tension (dyne/cm):48.9

5. polarizability（10^-24cm³):31.51

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: 9

6. topological molecule polar surface area 40.5

7. number of heavy atoms: 20

8. surface charge: 0

9. complexity: 382

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 5

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

none

synthesis method

punica granatum l. from the family pomegranate(punica granatum l.).

purpose

treatment of functional uterine bleeding, primary amenorrhea, menopausal syndrome, etc.

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