CAS No.559-74-0,FRIEDELIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	559-74-0
Name:	FRIEDELIN
Article Data:	30

Formula:	C₃₀H₅₀O
Molecular Weight:	426.726
Synonyms:	D:A-Friedooleanan-3-one(8CI);Friedelin (6CI);(-)-Friedelin;3(2H)-Picenone, eicosahydro-4,4a,6b,8a,11,11,12b,14a-octamethyl-,(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-;3(2H)-Picenone,eicosahydro-4,4a,6b,8a,11,11,12b,14a-octamethyl-, [4R-(4a,4aa,6ab,6ba,8aa,12aa,12bb,14aa,14bb)]-;Friedelan-3-one;Friedelanone;Friedeline;NSC 55141;
EINECS:	209-205-1
Density:	0.963 g/cm³
Melting Point:	262-265 °C(lit.)
Boiling Point:	477.2 °C at 760 mmHg
Flash Point:	233.9 °C
PSA:	17.07000
LogP:	8.45700

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Specification

This chemical is called Friedelin, and its IUPAC name is (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one. With the molecular formula of C₃₀H₅₀O, its molecular weight is 426.72. The CAS registry number of this chemical is 559-74-0, and its product category is Tri-Terpenoids.

Other characteristics of the Friedelin can be summarised as followings: (1)ACD/LogP: 10.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.87; (4)ACD/LogD (pH 7.4): 10.87; (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: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 130.87 cm³; (15)Molar Volume: 442.9 cm³; (16)Polarizability: 51.88×10^-24cm³; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 0.963 g/cm³; (19)Flash Point: 233.9 °C; (20)Enthalpy of Vaporization: 74.1 kJ/mol; (21)Boiling Point: 477.2 °C at 760 mmHg; (22)Vapour Pressure: 2.86E-09 mmHg at 25°C.

Production method of this chemical: The Friedelin could be obtained the reactant of zeylanol thiobenzoate. This reaction needs the reagent of Ph₃SnH, and the solvent of toluene. The yield is 60 %. In addition, this reaction should be taken for 2 hours. The other condition is heating.

Uses of this chemical: The friedelan-3a-ol could be obtained by the reactant of Friedelin. This reaction needs the reagent of Na and HMPT, and the solvent of butan-1-ol. The yield is 100 %. In addition, this reaction should be taken for 1.5 hours, and the other condition is heating.

You can still convert the following datas into molecular structure:
1.SMILES: O=C5[C@@H]([C@@]4([C@H]([C@]3([C@@H]([C@@]2([C@@]([C@@H]1CC(C)(C)CC[C@]1(C)CC2)(C)CC3)C)CC4)C)CC5)C)C
2.InChI: InChI=1/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
3.InChIKey: OFMXGFHWLZPCFL-SVRPQWSVBP