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CAS No.: | 1059-14-9 |
---|---|
Name: | Taraxasterol |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C30H50O |
Molecular Weight: | 426.726 |
Synonyms: | Lactucerol;Saussurol;a-Lactucerol;18a,19bH-Urs-20(30)-en-3b-ol (7CI,8CI);Taraxasterol (6CI);4-Taraxasterol;Isolactucerol; |
Density: | 1 g/cm3 |
Melting Point: | 221-222° |
Boiling Point: | 488.2 °C at 760 mmHg |
Flash Point: | 217 °C |
PSA: | 20.23000 |
LogP: | 8.02480 |
This chemical is called Urs-20(30)-en-3-ol, (3beta,18alpha,19alpha)-, and it's also named as Taraxasterol. With the molecular formula of C30H50O, its molecular weight is 426.7174. The CAS registry number of this chemical is 1059-14-9. Additonally, its product category is Steroids.
Other characteristics of the Urs-20(30)-en-3-ol, (3beta,18alpha,19alpha)- can be summarised as followings: (1)ACD/LogP: 11.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.06; (4)ACD/LogD (pH 7.4): 11.06; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 131.72 cm3; (15)Molar Volume: 423.6 cm3; (16)Polarizability: 52.22×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 1 g/cm3; (19)Flash Point: 217 °C; (20)Enthalpy of Vaporization: 86.9 kJ/mol; (21)Boiling Point: 488.2 °C at 760 mmHg; (22)Vapour Pressure: 1.4E-11 mmHg at 25°C.
Production method of this chemical: The Urs-20(30)-en-3-ol, (3beta,18alpha,19alpha)- could be obtained by the reactant of 3b-acetoxy-taraxast-20(30)-ene. This reaction needs the reagent of 5percent ethanolic KOH. The yield is 98 %. In addition, this reaction should be taken for 2 hours. The other condition is heating.
You can still convert the following datas into molecular structure:
1.SMILES: O[C@H]5CC[C@@]4([C@@H]3[C@@]([C@]2([C@@H]([C@@H]1[C@](C)(CC/C(=C)[C@H]1C)CC2)CC3)C)(C)CC[C@H]4C5(C)C)C
2.InChI: InChI=1/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
3.InChIKey: XWMMEBCFHUKHEX-ZJJHUPNDBV