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Rapamycin,42-(dimethylphosphinate) (9CI) (572924-54-0)

Identification
Name:Rapamycin,42-(dimethylphosphinate) (9CI)
Synonyms:AP 23573;MK 8669;Ridaforolimus;
CAS:572924-54-0
Molecular Formula: C53H84NO14P
Molecular Weight: 990.22
InChI: InChI=1/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
Molecular Structure: (C53H84NO14P) AP 23573;MK 8669;Ridaforolimus;
Properties
Density:1.18 g/cm3
Refractive index:1.539
Appearance:Off-white solid
Specification:

The Deforolimus, with the cas registry number 572924-54-0, is also called Ridaforolimus, AP23573 and MK-8669. And the molecular formula of the chemical is C53H84NO14P.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.913; (4)ACD/LogD (pH 7.4): 3.912; (5)ACD/BCF (pH 5.5): 554.023; (6)ACD/BCF (pH 7.4): 553.471; (7)ACD/KOC (pH 5.5): 3201.976; (8)ACD/KOC (pH 7.4): 3198.789; (9)#H bond acceptors: 15; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 211.31 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 262.899 cm3; (15)Molar Volume: 839.113 cm3; (16)Polarizability: 104.221×10-24cm3; (17)Surface Tension: 49.516 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 556.257 °C; (20)Enthalpy of Vaporization: 164.648 kJ/mol; (21)Boiling Point: 996.16 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC1CCC2CC(/C(=C/C=C/C=C/C(CC(C(=O)C(C(/C(=C/C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC
(2)InChI: InChI=1/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
(3)InChIKey: BUROJSBIWGDYCN-GAUTUEMIBB

Storage Temperature: Hygroscopic, -20?C Freezer, Under Inert Atmosphere
Usage:An immunosupressant and is currently being investigated for use in cancer treatments. Ridaforolimus may act as a regulator of protein synthesis, cell proliferation, cell cycle progression and cell survival. Ridaforolimus, was formerly known as Deforolimus.
Safety Data
 

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