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Basic Information
CAS No.: 159351-69-6
Name: Everolimus
Article Data: 20
Molecular Structure:
Molecular Structure of 159351-69-6 (Everolimus)
Formula: C53H83NO14
Molecular Weight: 958.24
Synonyms: 40-O-(2-Hydroxyethyl)rapamycin;42-O-(2-Hydroxy)ethylrapamycin;Certican;RAD;RAD 001;SDZ-RAD;XIENCE V;
EINECS: 621-003-9
Density: 1.18 g/cm3
Melting Point: NA
Boiling Point: 998.7 °C at 760 mmHg
Flash Point: 557.8 °C
Solubility: Soluble in dimethysulfoxide,ethanol and chloroform. Slightly soluble in water.
Appearance: off white solid
Hazard Symbols: ToxicT
Risk Codes: 48/25
Safety: 45
PSA: 204.66000
LogP: 6.13510
Synthetic route

42-O-trityl-everolimus

159351-69-6

everolimus

Conditions
ConditionsYield
With hydrogenchloride In methanol; water Solvent; Reagent/catalyst;88%
With 1,1,1,3',3',3'-hexafluoro-propanol at 58℃; for 3.5h;

28-O-TES-42-O-THDMS everolimus

159351-69-6

everolimus

Conditions
ConditionsYield
With sulfuric acid In tetrahydrofuran at 0 - 10℃; for 1h;71%
With sulfuric acid In tetrahydrofuran at 0 - 10℃; for 1h; Reagent/catalyst;3.72 g

28-O-TMS-42-O-TBS everolimus

159351-69-6

everolimus

Conditions
ConditionsYield
With hydrogenchloride In water; acetone at 0 - 5℃; for 1h;68.3%
With hydrogenchloride In water; acetonitrile at -10 - 0℃; for 0.5h;20.4 g
With hydrogenchloride In acetone at 0 - 5℃; for 1h;3.58 g

42-O-[2-(1-methyl-1-methoxyethoxy)ethyl]rapamycin

159351-69-6

everolimus

Conditions
ConditionsYield
With hydrogenchloride In methanol; water at 5℃; pH=3 - 4;68%

42-O-[2(tetrahydrofuran-2-oxy)ethyl]rapamycin

159351-69-6

everolimus

Conditions
ConditionsYield
With hydrogenchloride In methanol; water at 5℃;67%

42-O-[2-(1-ethoxyethoxy)ethyl]rapamycin

159351-69-6

everolimus

Conditions
ConditionsYield
With hydrogenchloride In methanol; water at 5℃;65%

42-O-[2(tetrahydro-2H-furan-2-oxy)ethyl]rapamycin

159351-69-6

everolimus

Conditions
ConditionsYield
With hydrogenchloride In methanol; water at 5℃;61%

42-O-[2-(methoxymethoxy)ethyl]rapamycin

159351-69-6

everolimus

Conditions
ConditionsYield
With hydrogenchloride In methanol; water at 5℃;55%
159351-68-5

40-O-[2-(t-butyldimethylsilyl)oxy]ethyl rapamycin

159351-69-6

everolimus

Conditions
ConditionsYield
With triethylamine tris(hydrogen fluoride) In tetrahydrofuran at 20℃; for 2h;54%
With pyridine hydrogenfluoride In tetrahydrofuran at 0 - 45℃; for 1.5h;2.96 g
With hydrogenchloride In methanol; water at 0 - 25℃; for 1h; pH=1-3; pH-value; Time;
1314705-20-8

40-O-[2-(t-butyldiphenylsilyl)oxy]ethyl-rapamycin

159351-69-6

everolimus

Conditions
ConditionsYield
With pyridine; hydrogen fluoride In tetrahydrofuran at 0 - 20℃; for 4h;15%
With pyridine hydrogenfluoride In tetrahydrofuran at 0 - 20℃; for 4h;15%
With pyridine hydrogenfluoride In tetrahydrofuran at 0 - 45℃; for 3.5h; Temperature;6.81 g
With hydrogenchloride In water; acetonitrile at -10 - 0℃; for 0.5h;
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Specification

The Everolimus is an organic compound with the formula C53H83NO14. With the CAS registry number 159351-69-6, it is also named as Certican. The product's categories are All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is an off white aolid, which should be stored at temperature of -20 °C. Everolimus is used in drug-eluting coronary stents as an immunosuppressant to prevent restenosis.

Physical properties about Everolimus are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.35; (5)#H bond acceptors: 15; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 12; (8)Polar Surface Area: 204.66 Å2; (9)Index of Refraction: 1.548; (10)Molar Refractivity: 257.69 cm3; (11)Molar Volume: 811.2 cm3; (12)Polarizability: 102.15×10-24cm3; (13)Surface Tension: 51.3 dyne/cm; (14)Density: 1.18 g/cm3; (15)Flash Point: 557.8 °C; (16)Enthalpy of Vaporization: 165.09 kJ/mol; (17)Boiling Point: 998.7 °C at 760 mmHg.

When you are using this chemical, please be cautious about it as the following:
This chemical is danger of serious damage to health by prolonged exposure if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: OCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
(2)InChI: InChI=1/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
(3)InChIKey: HKVAMNSJSFKALM-GKUWKFKPBE
(4)Std. InChI: InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
(5)Std. InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N