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| CAS No.: | 38647-11-9 |
|---|---|
| Name: | Triptonide |
| Molecular Structure: | |
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| Formula: | C20H22O6 |
| Molecular Weight: | 358.391 |
| Synonyms: | Triptolide,14-deoxy-14-oxo-;(-)-Triptonide;NSC 165677;PG 492; |
| Density: | 1.481 g/cm3 |
| Melting Point: | 251～252℃ |
| Boiling Point: | 581.085 °C at 760 mmHg |
| Flash Point: | 257.814 °C |
| Appearance: | White crystalline powder |
| PSA: | 80.96000 |
| LogP: | 1.31130 |
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Specification
The Triptonide, with the CAS registry number 38647-11-9, is also known as Triptolide, 14-deoxy-14-oxo-. It belongs to the product category of Heterocycles. This chemical's molecular formula is C20H22O6 and molecular weight is 358.39. What's more, its systematic name is (3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-Isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione. This chemical is extracted from Tripterygium wilfordii.
Physical properties of Triptonide are: (1)ACD/LogP: 1.494; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 8.04; (6)ACD/BCF (pH 7.4): 8.04; (7)ACD/KOC (pH 5.5): 154.71; (8)ACD/KOC (pH 7.4): 154.71; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 80.96 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 86.931 cm3; (15)Molar Volume: 241.912 cm3; (16)Polarizability: 34.462×10-24cm3; (17)Surface Tension: 59.39 dyne/cm; (18)Density: 1.481 g/cm3; (19)Flash Point: 257.814 °C; (20)Enthalpy of Vaporization: 86.905 kJ/mol; (21)Boiling Point: 581.085 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by C20H22O5 at the temperature of 20 °C. This reaction will need reagents 1N NaOH, 30% H2O2 and solvent methanol with the reaction time of 1 hour. The yield is about 96%.
Uses of Triptonide: it can be used to produce Triptolid. It will need reagents NaBH4, Eu(FOD)3 and solvent methanol. The yield is about 49%.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)[C@@]12[C@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C
(2)Std. InChI: InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13+,14-,17-,18-,19+,20+/m0/s1
(3)Std. InChIKey: SWOVVKGLGOOUKI-CPOHXGHGSA-N