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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